----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:35:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.260331936278584 0.000000000000000 0.000000000000000 b -2.130165968139292 3.689555685371400 0.000000000000000 c 0.000000000000000 0.000000000000000 6.673009580000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.64203799483904 24.305 2 Mg 0.33333333333333 0.66666666666667 0.35796200516096 24.305 *3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *4 As 0.66666666666667 0.33333333333333 0.22912667625883 74.922 5 As 0.33333333333333 0.66666666666667 0.77087332374117 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.260331936278584 0.000000000000000 0.000000000000000 b -2.130165968139292 3.689555685371400 0.000000000000000 c 0.000000000000000 0.000000000000000 6.673009580000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.64203799483904 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.35796200516096 24.305 > 2 *3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 3 *4 As 0.66666666666667 0.33333333333333 0.22912667625883 74.922 > 4 5 As 0.33333333333333 0.66666666666667 0.77087332374117 74.922 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.780995808835753 0.000000000000000 0.000000000000000 b -6.390497904417876 11.068667056114201 0.000000000000000 c 0.000000000000000 0.000000000000000 13.346019160000001 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.32101899741952 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.32101899741952 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.32101899741952 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.32101899741952 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.32101899741952 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.32101899741952 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.32101899741952 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.32101899741952 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.32101899741952 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.82101899741952 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.82101899741952 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.82101899741952 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.82101899741952 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.82101899741952 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.82101899741952 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.82101899741952 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.82101899741952 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.82101899741952 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.17898100258048 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.17898100258048 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.17898100258048 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.17898100258048 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.17898100258048 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.17898100258048 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.17898100258048 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.17898100258048 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.17898100258048 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.67898100258048 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.67898100258048 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.67898100258048 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.67898100258048 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.67898100258048 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.67898100258048 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.67898100258048 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.67898100258048 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.67898100258048 24.305 > 2 *37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 3 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 3 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 3 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 3 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 3 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 3 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 3 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 3 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 3 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 3 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 3 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 3 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 3 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 3 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 3 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 3 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 3 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 3 *55 As 0.22222222222222 0.11111111111111 0.11456333812942 74.922 > 4 56 As 0.55555555555556 0.11111111111111 0.11456333812942 74.922 > 4 57 As 0.88888888888889 0.11111111111111 0.11456333812942 74.922 > 4 58 As 0.22222222222222 0.44444444444444 0.11456333812942 74.922 > 4 59 As 0.55555555555556 0.44444444444444 0.11456333812942 74.922 > 4 60 As 0.88888888888889 0.44444444444444 0.11456333812942 74.922 > 4 61 As 0.22222222222222 0.77777777777778 0.11456333812942 74.922 > 4 62 As 0.55555555555556 0.77777777777778 0.11456333812942 74.922 > 4 63 As 0.88888888888889 0.77777777777778 0.11456333812942 74.922 > 4 64 As 0.22222222222222 0.11111111111111 0.61456333812942 74.922 > 4 65 As 0.55555555555556 0.11111111111111 0.61456333812942 74.922 > 4 66 As 0.88888888888889 0.11111111111111 0.61456333812942 74.922 > 4 67 As 0.22222222222222 0.44444444444444 0.61456333812942 74.922 > 4 68 As 0.55555555555556 0.44444444444444 0.61456333812942 74.922 > 4 69 As 0.88888888888889 0.44444444444444 0.61456333812942 74.922 > 4 70 As 0.22222222222222 0.77777777777778 0.61456333812942 74.922 > 4 71 As 0.55555555555556 0.77777777777778 0.61456333812942 74.922 > 4 72 As 0.88888888888889 0.77777777777778 0.61456333812942 74.922 > 4 73 As 0.11111111111111 0.22222222222222 0.38543666187058 74.922 > 5 74 As 0.44444444444444 0.22222222222222 0.38543666187058 74.922 > 5 75 As 0.77777777777778 0.22222222222222 0.38543666187058 74.922 > 5 76 As 0.11111111111111 0.55555555555556 0.38543666187058 74.922 > 5 77 As 0.44444444444444 0.55555555555556 0.38543666187058 74.922 > 5 78 As 0.77777777777778 0.55555555555556 0.38543666187058 74.922 > 5 79 As 0.11111111111111 0.88888888888889 0.38543666187058 74.922 > 5 80 As 0.44444444444444 0.88888888888889 0.38543666187058 74.922 > 5 81 As 0.77777777777778 0.88888888888889 0.38543666187058 74.922 > 5 82 As 0.11111111111111 0.22222222222222 0.88543666187058 74.922 > 5 83 As 0.44444444444444 0.22222222222222 0.88543666187058 74.922 > 5 84 As 0.77777777777778 0.22222222222222 0.88543666187058 74.922 > 5 85 As 0.11111111111111 0.55555555555556 0.88543666187058 74.922 > 5 86 As 0.44444444444444 0.55555555555556 0.88543666187058 74.922 > 5 87 As 0.77777777777778 0.55555555555556 0.88543666187058 74.922 > 5 88 As 0.11111111111111 0.88888888888889 0.88543666187058 74.922 > 5 89 As 0.44444444444444 0.88888888888889 0.88543666187058 74.922 > 5 90 As 0.77777777777778 0.88888888888889 0.88543666187058 74.922 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4065231 0.0000000 0.0000000 0.0000000 13.4065231 0.0000000 0.0000000 0.0000000 19.1404036 -------------------------- Born effective charges -------------------------- 1 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 2 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 3 Mg 3.0320280 0.0000000 0.0000000 0.0000000 3.0320280 0.0000000 0.0000000 0.0000000 2.7836780 4 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 5 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.091 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.098 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:35:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:07]------------------------- 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 4.260331936278584 0.000000000000000 0.000000000000000 b -2.130165968139292 3.689555685371400 0.000000000000000 c 0.000000000000000 0.000000000000000 6.673009580000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.64203799483904 24.305 2 Mg 0.33333333333333 0.66666666666667 0.35796200516096 24.305 3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 4 As 0.66666666666667 0.33333333333333 0.22912667625883 74.922 5 As 0.33333333333333 0.66666666666667 0.77087332374117 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.780995808835753 0.000000000000000 0.000000000000000 b -6.390497904417876 11.068667056114201 0.000000000000000 c 0.000000000000000 0.000000000000000 13.346019160000001 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.32101899741952 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.32101899741952 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.32101899741952 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.32101899741952 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.32101899741952 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.32101899741952 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.32101899741952 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.32101899741952 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.32101899741952 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.82101899741952 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.82101899741952 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.82101899741952 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.82101899741952 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.82101899741952 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.82101899741952 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.82101899741952 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.82101899741952 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.82101899741952 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.17898100258048 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.17898100258048 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.17898100258048 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.17898100258048 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.17898100258048 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.17898100258048 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.17898100258048 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.17898100258048 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.17898100258048 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.67898100258048 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.67898100258048 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.67898100258048 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.67898100258048 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.67898100258048 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.67898100258048 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.67898100258048 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.67898100258048 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.67898100258048 24.305 > 19 37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 37 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 37 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 37 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 37 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 37 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 37 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 37 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 37 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 37 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 37 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 37 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 37 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 37 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 37 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 37 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 37 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 37 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 37 55 As 0.22222222222222 0.11111111111111 0.11456333812942 74.922 > 55 56 As 0.55555555555556 0.11111111111111 0.11456333812942 74.922 > 55 57 As 0.88888888888889 0.11111111111111 0.11456333812942 74.922 > 55 58 As 0.22222222222222 0.44444444444444 0.11456333812942 74.922 > 55 59 As 0.55555555555556 0.44444444444444 0.11456333812942 74.922 > 55 60 As 0.88888888888889 0.44444444444444 0.11456333812942 74.922 > 55 61 As 0.22222222222222 0.77777777777778 0.11456333812942 74.922 > 55 62 As 0.55555555555556 0.77777777777778 0.11456333812942 74.922 > 55 63 As 0.88888888888889 0.77777777777778 0.11456333812942 74.922 > 55 64 As 0.22222222222222 0.11111111111111 0.61456333812942 74.922 > 55 65 As 0.55555555555556 0.11111111111111 0.61456333812942 74.922 > 55 66 As 0.88888888888889 0.11111111111111 0.61456333812942 74.922 > 55 67 As 0.22222222222222 0.44444444444444 0.61456333812942 74.922 > 55 68 As 0.55555555555556 0.44444444444444 0.61456333812942 74.922 > 55 69 As 0.88888888888889 0.44444444444444 0.61456333812942 74.922 > 55 70 As 0.22222222222222 0.77777777777778 0.61456333812942 74.922 > 55 71 As 0.55555555555556 0.77777777777778 0.61456333812942 74.922 > 55 72 As 0.88888888888889 0.77777777777778 0.61456333812942 74.922 > 55 73 As 0.11111111111111 0.22222222222222 0.38543666187058 74.922 > 73 74 As 0.44444444444444 0.22222222222222 0.38543666187058 74.922 > 73 75 As 0.77777777777778 0.22222222222222 0.38543666187058 74.922 > 73 76 As 0.11111111111111 0.55555555555556 0.38543666187058 74.922 > 73 77 As 0.44444444444444 0.55555555555556 0.38543666187058 74.922 > 73 78 As 0.77777777777778 0.55555555555556 0.38543666187058 74.922 > 73 79 As 0.11111111111111 0.88888888888889 0.38543666187058 74.922 > 73 80 As 0.44444444444444 0.88888888888889 0.38543666187058 74.922 > 73 81 As 0.77777777777778 0.88888888888889 0.38543666187058 74.922 > 73 82 As 0.11111111111111 0.22222222222222 0.88543666187058 74.922 > 73 83 As 0.44444444444444 0.22222222222222 0.88543666187058 74.922 > 73 84 As 0.77777777777778 0.22222222222222 0.88543666187058 74.922 > 73 85 As 0.11111111111111 0.55555555555556 0.88543666187058 74.922 > 73 86 As 0.44444444444444 0.55555555555556 0.88543666187058 74.922 > 73 87 As 0.77777777777778 0.55555555555556 0.88543666187058 74.922 > 73 88 As 0.11111111111111 0.88888888888889 0.88543666187058 74.922 > 73 89 As 0.44444444444444 0.88888888888889 0.88543666187058 74.922 > 73 90 As 0.77777777777778 0.88888888888889 0.88543666187058 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.4065231 0.0000000 0.0000000 0.0000000 13.4065231 0.0000000 0.0000000 0.0000000 19.1404036 -------------------------- Born effective charges -------------------------- 1 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 2 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 3 Mg 3.0320280 0.0000000 0.0000000 0.0000000 3.0320280 0.0000000 0.0000000 0.0000000 2.7836780 4 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 5 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:35:11]------------------------- 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 4.260331936278584 0.000000000000000 0.000000000000000 b -2.130165968139292 3.689555685371400 0.000000000000000 c 0.000000000000000 0.000000000000000 6.673009580000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.64203799483904 24.305 2 Mg 0.33333333333333 0.66666666666667 0.35796200516096 24.305 3 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 4 As 0.66666666666667 0.33333333333333 0.22912667625883 74.922 5 As 0.33333333333333 0.66666666666667 0.77087332374117 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.780995808835753 0.000000000000000 0.000000000000000 b -6.390497904417876 11.068667056114201 0.000000000000000 c 0.000000000000000 0.000000000000000 13.346019160000001 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.32101899741952 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.32101899741952 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.32101899741952 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.32101899741952 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.32101899741952 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.32101899741952 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.32101899741952 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.32101899741952 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.32101899741952 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.82101899741952 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.82101899741952 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.82101899741952 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.82101899741952 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.82101899741952 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.82101899741952 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.82101899741952 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.82101899741952 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.82101899741952 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.17898100258048 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.17898100258048 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.17898100258048 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.17898100258048 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.17898100258048 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.17898100258048 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.17898100258048 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.17898100258048 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.17898100258048 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.67898100258048 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.67898100258048 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.67898100258048 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.67898100258048 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.67898100258048 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.67898100258048 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.67898100258048 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.67898100258048 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.67898100258048 24.305 > 19 37 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 37 38 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 37 39 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 37 40 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 37 41 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 37 42 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 37 43 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 37 44 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 37 45 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 37 46 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 37 47 Mg 0.33333333333333 0.00000000000000 0.50000000000000 24.305 > 37 48 Mg 0.66666666666667 0.00000000000000 0.50000000000000 24.305 > 37 49 Mg 0.00000000000000 0.33333333333333 0.50000000000000 24.305 > 37 50 Mg 0.33333333333333 0.33333333333333 0.50000000000000 24.305 > 37 51 Mg 0.66666666666667 0.33333333333333 0.50000000000000 24.305 > 37 52 Mg 0.00000000000000 0.66666666666667 0.50000000000000 24.305 > 37 53 Mg 0.33333333333333 0.66666666666667 0.50000000000000 24.305 > 37 54 Mg 0.66666666666667 0.66666666666667 0.50000000000000 24.305 > 37 55 As 0.22222222222222 0.11111111111111 0.11456333812942 74.922 > 55 56 As 0.55555555555556 0.11111111111111 0.11456333812942 74.922 > 55 57 As 0.88888888888889 0.11111111111111 0.11456333812942 74.922 > 55 58 As 0.22222222222222 0.44444444444444 0.11456333812942 74.922 > 55 59 As 0.55555555555556 0.44444444444444 0.11456333812942 74.922 > 55 60 As 0.88888888888889 0.44444444444444 0.11456333812942 74.922 > 55 61 As 0.22222222222222 0.77777777777778 0.11456333812942 74.922 > 55 62 As 0.55555555555556 0.77777777777778 0.11456333812942 74.922 > 55 63 As 0.88888888888889 0.77777777777778 0.11456333812942 74.922 > 55 64 As 0.22222222222222 0.11111111111111 0.61456333812942 74.922 > 55 65 As 0.55555555555556 0.11111111111111 0.61456333812942 74.922 > 55 66 As 0.88888888888889 0.11111111111111 0.61456333812942 74.922 > 55 67 As 0.22222222222222 0.44444444444444 0.61456333812942 74.922 > 55 68 As 0.55555555555556 0.44444444444444 0.61456333812942 74.922 > 55 69 As 0.88888888888889 0.44444444444444 0.61456333812942 74.922 > 55 70 As 0.22222222222222 0.77777777777778 0.61456333812942 74.922 > 55 71 As 0.55555555555556 0.77777777777778 0.61456333812942 74.922 > 55 72 As 0.88888888888889 0.77777777777778 0.61456333812942 74.922 > 55 73 As 0.11111111111111 0.22222222222222 0.38543666187058 74.922 > 73 74 As 0.44444444444444 0.22222222222222 0.38543666187058 74.922 > 73 75 As 0.77777777777778 0.22222222222222 0.38543666187058 74.922 > 73 76 As 0.11111111111111 0.55555555555556 0.38543666187058 74.922 > 73 77 As 0.44444444444444 0.55555555555556 0.38543666187058 74.922 > 73 78 As 0.77777777777778 0.55555555555556 0.38543666187058 74.922 > 73 79 As 0.11111111111111 0.88888888888889 0.38543666187058 74.922 > 73 80 As 0.44444444444444 0.88888888888889 0.38543666187058 74.922 > 73 81 As 0.77777777777778 0.88888888888889 0.38543666187058 74.922 > 73 82 As 0.11111111111111 0.22222222222222 0.88543666187058 74.922 > 73 83 As 0.44444444444444 0.22222222222222 0.88543666187058 74.922 > 73 84 As 0.77777777777778 0.22222222222222 0.88543666187058 74.922 > 73 85 As 0.11111111111111 0.55555555555556 0.88543666187058 74.922 > 73 86 As 0.44444444444444 0.55555555555556 0.88543666187058 74.922 > 73 87 As 0.77777777777778 0.55555555555556 0.88543666187058 74.922 > 73 88 As 0.11111111111111 0.88888888888889 0.88543666187058 74.922 > 73 89 As 0.44444444444444 0.88888888888889 0.88543666187058 74.922 > 73 90 As 0.77777777777778 0.88888888888889 0.88543666187058 74.922 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.4065231 0.0000000 0.0000000 0.0000000 13.4065231 0.0000000 0.0000000 0.0000000 19.1404036 -------------------------- Born effective charges -------------------------- 1 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 2 Mg 1.9008129 0.0000000 0.0000000 0.0000000 1.9008129 0.0000000 0.0000000 0.0000000 1.9040843 3 Mg 3.0320280 0.0000000 0.0000000 0.0000000 3.0320280 0.0000000 0.0000000 0.0000000 2.7836780 4 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 5 As -3.4168269 0.0000000 0.0000000 0.0000000 -3.4168269 0.0000000 0.0000000 0.0000000 -3.2959233 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 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: 0.88, Number of G-points: 299, Lambda: 0.36 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 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 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.305 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 8.537 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 17.300 9.988 19.156) 27.677 0.574 ( 25.535 14.743 10.715) 31.372 0.967 ( 42.639 24.618 -14.500) 51.326 3.234 ( 0.505 0.292 1.743) 1.838 3.301 ( 6.185 3.571 -2.089) 7.441 4.462 ( -0.392 -0.226 -1.401) 1.472 4.610 ( -5.718 -3.301 1.200) 6.710 5.026 ( 0.966 0.558 5.991) 6.094 5.506 ( 3.370 1.946 -0.829) 3.979 7.240 ( -4.701 -2.714 -0.227) 5.433 8.003 ( -18.819 -10.865 0.090) 21.731 8.012 ( -0.066 -0.038 0.336) 0.344 8.547 ( 0.865 0.499 -1.133) 1.510 8.750 ( 11.031 6.369 0.581) 12.751 9.269 ( 2.581 1.490 -2.209) 3.710 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 15.437 8.913 16.098) 24.019 1.138 ( 24.812 14.325 9.932) 30.323 1.892 ( 39.755 22.953 -13.549) 47.863 3.256 ( 1.511 0.873 3.713) 4.103 3.486 ( 9.840 5.681 -3.397) 11.859 4.448 ( -8.351 -4.821 5.562) 11.132 4.452 ( -0.465 -0.269 -3.259) 3.303 5.047 ( 0.607 0.350 8.312) 8.342 5.579 ( 2.513 1.451 -1.117) 3.109 7.100 ( -7.414 -4.280 -1.674) 8.723 7.553 ( -20.583 -11.884 0.003) 23.767 8.000 ( -1.195 -0.690 0.507) 1.470 8.571 ( 1.157 0.668 -1.627) 2.106 8.959 ( 7.517 4.340 1.418) 8.795 9.343 ( 3.779 2.182 -3.759) 5.760 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 12.985 7.497 11.510) 18.902 1.678 ( 23.439 13.533 8.705) 28.431 2.725 ( 34.183 19.735 -12.167) 41.304 3.299 ( 2.122 1.225 5.858) 6.350 3.714 ( 9.946 5.742 -3.791) 12.094 4.249 ( -9.143 -5.279 11.290) 15.457 4.445 ( 0.013 0.008 -5.494) 5.494 5.033 ( -2.398 -1.385 8.398) 8.843 5.597 ( -1.199 -0.692 -0.738) 1.569 6.919 ( -8.927 -5.154 -4.283) 11.162 7.136 ( -15.056 -8.693 -0.648) 17.397 7.949 ( -3.496 -2.018 0.488) 4.066 8.595 ( 0.958 0.553 -1.310) 1.714 9.084 ( 3.758 2.170 2.744) 5.134 9.425 ( 3.275 1.891 -4.685) 6.021 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 10.341 5.971 6.581) 13.635 2.180 ( 21.323 12.311 7.102) 25.625 3.335 ( 0.763 0.441 7.319) 7.372 3.373 ( 21.692 12.524 -9.788) 26.892 3.912 ( 7.546 4.357 -3.284) 9.312 4.065 ( -5.884 -3.397 15.120) 16.576 4.459 ( 1.345 0.776 -7.111) 7.279 4.922 ( -7.635 -4.408 7.038) 11.281 5.528 ( -4.553 -2.629 -0.293) 5.265 6.705 ( -8.583 -4.955 -2.057) 10.122 6.935 ( -3.730 -2.153 -5.992) 7.379 7.844 ( -5.704 -3.293 0.429) 6.600 8.613 ( 0.559 0.323 -0.570) 0.861 9.132 ( 0.654 0.378 4.436) 4.500 9.479 ( 1.482 0.856 -5.197) 5.472 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 7.481 4.319 2.700) 9.050 2.625 ( 18.276 10.552 4.887) 21.662 3.323 ( -1.842 -1.063 6.682) 7.013 3.563 ( -3.507 -2.025 4.047) 5.725 4.050 ( 5.177 2.989 -3.012) 6.693 4.085 ( 5.644 3.259 4.859) 8.129 4.507 ( 2.779 1.605 -6.601) 7.340 4.720 ( -9.104 -5.256 5.337) 11.789 5.424 ( -4.052 -2.339 -0.973) 4.779 6.588 ( -1.696 -0.979 0.869) 2.143 6.911 ( 0.602 0.347 -9.155) 9.182 7.707 ( -6.145 -3.548 0.411) 7.108 8.621 ( 0.188 0.109 0.024) 0.219 9.124 ( -1.125 -0.649 5.535) 5.685 9.490 ( -0.433 -0.250 -5.033) 5.057 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.086 2.359 0.626) 4.760 2.986 ( 13.678 7.897 0.972) 15.824 3.269 ( -2.430 -1.403 3.870) 4.780 3.417 ( -7.296 -4.212 9.381) 12.609 4.091 ( -2.607 -1.505 -4.956) 5.799 4.185 ( 4.191 2.420 1.468) 5.057 4.563 ( -4.881 -2.818 3.635) 6.706 4.569 ( 2.380 1.374 -3.840) 4.722 5.365 ( -1.279 -0.738 -1.281) 1.955 6.613 ( 3.005 1.735 2.366) 4.199 6.925 ( 0.133 0.077 -7.635) 7.636 7.589 ( -4.024 -2.324 0.298) 4.657 8.622 ( 0.007 0.004 0.184) 0.184 9.095 ( -1.155 -0.667 4.283) 4.486 9.470 ( -1.065 -0.615 -3.407) 3.622 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 -0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.286 ( -0.000 -0.000 -0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 -0.000) 0.000 5.353 ( 0.000 0.000 -0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.921 ( 0.000 0.000 -0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 -0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.456 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 9.431 16.334 0.000) 18.861 1.073 ( 15.015 26.007 0.000) 30.030 1.624 ( 22.933 39.722 0.000) 45.867 3.259 ( 1.147 1.986 0.000) 2.293 3.418 ( 4.865 8.427 0.000) 9.730 4.436 ( -1.293 -2.240 0.000) 2.586 4.498 ( -4.411 -7.640 0.000) 8.822 5.060 ( 1.428 2.473 0.000) 2.856 5.564 ( 1.922 3.328 0.000) 3.843 7.143 ( -3.996 -6.922 0.000) 7.993 7.672 ( -12.114 -20.983 0.000) 24.229 8.013 ( -0.101 -0.176 0.000) 0.203 8.568 ( 0.901 1.560 0.000) 1.801 8.912 ( 4.924 8.529 0.000) 9.848 9.312 ( 1.637 2.835 0.000) 3.273 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 13.927 12.813 6.804) 20.110 1.553 ( 14.251 23.588 5.983) 28.201 2.406 ( 28.926 28.819 -7.485) 41.512 3.311 ( 1.213 4.931 3.064) 5.930 3.610 ( 8.494 6.868 -2.274) 11.157 4.327 ( -7.036 -6.911 8.106) 12.767 4.391 ( 0.611 -5.728 -5.547) 7.997 5.097 ( -1.368 3.735 4.446) 5.966 5.608 ( 0.114 0.994 -0.506) 1.122 6.988 ( -6.131 -6.899 -1.880) 9.420 7.254 ( -13.706 -17.496 -0.095) 22.225 7.994 ( -2.263 -0.265 0.348) 2.305 8.600 ( 0.566 2.179 -0.918) 2.432 9.048 ( 3.683 4.076 1.345) 5.656 9.371 ( 3.168 0.569 -2.501) 4.076 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 9.939 12.694 5.985) 17.197 2.016 ( 16.059 19.415 6.546) 26.033 3.093 ( 23.996 16.367 -7.783) 30.071 3.397 ( 1.242 10.104 4.700) 11.213 3.813 ( 8.700 4.375 -2.959) 10.178 4.138 ( -7.592 -5.637 12.989) 16.066 4.358 ( 3.644 -7.914 -7.255) 11.338 5.061 ( -7.082 2.437 5.483) 9.282 5.576 ( -3.502 -1.671 -0.262) 3.889 6.796 ( -8.914 -7.054 -2.414) 11.621 6.952 ( -4.866 -9.354 -2.854) 10.924 7.925 ( -5.403 -0.663 0.431) 5.460 8.626 ( -0.240 2.395 -0.980) 2.599 9.112 ( 1.614 0.320 3.267) 3.658 9.421 ( 3.544 -2.412 -4.071) 5.912 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 5.493 12.202 3.233) 13.767 2.459 ( 16.220 15.806 5.450) 23.294 3.359 ( 0.716 3.089 3.841) 4.981 3.600 ( 2.343 8.999 -0.239) 9.302 3.973 ( 6.459 1.866 1.199) 6.829 4.035 ( 1.957 1.053 6.722) 7.080 4.368 ( 6.668 -7.807 -7.105) 12.486 4.911 ( -11.721 1.040 4.665) 12.658 5.475 ( -5.028 -2.847 -0.570) 5.806 6.616 ( -4.748 -3.836 0.527) 6.126 6.874 ( 1.564 -4.115 -7.762) 8.923 7.806 ( -7.511 -0.762 0.347) 7.557 8.638 ( -0.858 2.209 -0.616) 2.449 9.116 ( 0.191 -2.159 5.175) 5.611 9.437 ( 2.803 -5.170 -4.843) 7.619 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 1.697 10.665 1.033) 10.848 2.853 ( 13.854 12.697 2.857) 19.008 3.346 ( -4.461 3.105 3.709) 6.580 3.536 ( -9.361 0.335 10.339) 13.951 4.089 ( 4.981 1.128 -4.784) 6.998 4.122 ( 2.022 -0.040 0.848) 2.193 4.427 ( 7.286 -4.795 -2.702) 9.132 4.739 ( -9.709 2.681 2.370) 10.347 5.380 ( -2.749 -2.492 -1.261) 3.919 6.572 ( 1.787 -0.770 2.212) 2.946 6.882 ( 2.716 -3.417 -8.441) 9.503 7.677 ( -7.060 0.238 0.209) 7.067 8.641 ( -1.112 1.904 -0.241) 2.219 9.089 ( -0.168 -2.887 5.511) 6.223 9.419 ( 2.259 -6.962 -4.389) 8.535 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -2.117 8.408 0.129) 8.671 3.150 ( 8.404 8.678 -1.973) 12.240 3.294 ( -4.723 2.113 1.856) 5.497 3.393 ( -8.762 3.943 8.089) 12.560 4.062 ( -3.427 -1.031 -2.471) 4.349 4.185 ( 4.795 -2.273 -1.282) 5.459 4.484 ( 2.344 -1.638 1.432) 3.198 4.650 ( -4.316 3.223 -0.546) 5.415 5.337 ( 0.281 -2.401 -0.714) 2.521 6.627 ( 3.597 -0.393 1.970) 4.120 6.879 ( 1.843 -4.729 -4.437) 6.741 7.592 ( -4.110 2.402 0.058) 4.761 8.640 ( -1.067 1.745 -0.043) 2.046 9.065 ( 0.543 -2.330 2.542) 3.490 9.392 ( 3.101 -7.226 -1.904) 8.090 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 9.734 16.859 0.000) 19.467 1.989 ( 12.384 21.450 0.000) 24.769 2.955 ( 15.034 26.039 0.000) 30.067 3.449 ( 5.504 9.533 0.000) 11.007 3.748 ( 4.205 7.284 0.000) 8.411 4.194 ( -4.066 -7.043 0.000) 8.132 4.262 ( -3.720 -6.443 0.000) 7.440 5.139 ( -0.303 -0.525 0.000) 0.607 5.601 ( -1.175 -2.036 0.000) 2.350 6.848 ( -4.249 -7.360 0.000) 8.499 6.935 ( -7.987 -13.834 0.000) 15.974 7.975 ( -1.150 -1.992 0.000) 2.300 8.645 ( 1.265 2.191 0.000) 2.530 9.098 ( 0.557 0.966 0.000) 1.115 9.367 ( -0.508 -0.880 0.000) 1.017 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 7.556 15.554 1.382) 17.348 2.392 ( 12.433 19.122 2.848) 22.986 3.330 ( 7.950 9.095 -0.975) 12.119 3.680 ( 4.559 16.612 1.669) 17.307 3.888 ( 5.947 3.556 -0.812) 6.976 4.056 ( -5.112 -2.152 10.169) 11.583 4.186 ( 4.237 -9.070 -8.977) 13.446 5.061 ( -6.467 -3.133 2.118) 7.492 5.527 ( -4.135 -3.547 -0.170) 5.450 6.681 ( -7.447 -4.142 2.173) 8.794 6.787 ( 1.506 -7.571 -5.041) 9.220 7.910 ( -4.706 -1.269 0.207) 4.879 8.679 ( -0.265 2.838 -0.810) 2.963 9.088 ( -0.322 -2.842 2.854) 4.041 9.340 ( 0.970 -5.495 -2.463) 6.099 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 2.799 14.380 0.701) 14.667 2.774 ( 12.304 16.331 2.799) 20.638 3.432 ( -1.283 3.483 1.505) 4.005 3.741 ( -10.156 7.148 10.730) 16.413 3.995 ( 5.339 0.638 -1.222) 5.514 4.094 ( 4.318 4.045 -2.887) 6.584 4.239 ( 9.586 -4.334 -4.580) 11.474 4.897 ( -8.254 -2.867 2.642) 9.128 5.413 ( -4.572 -3.868 -0.800) 6.042 6.563 ( -2.762 -1.831 2.886) 4.394 6.781 ( 3.923 -5.305 -7.135) 9.718 7.803 ( -6.796 0.027 0.092) 6.796 8.691 ( -1.591 3.032 -1.277) 3.655 9.048 ( 0.350 -4.729 5.617) 7.351 9.293 ( 1.978 -9.099 -4.070) 10.162 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -1.804 12.646 0.082) 12.774 3.102 ( 9.417 12.500 -0.088) 15.650 3.398 ( -4.821 1.629 2.859) 5.837 3.634 ( -10.638 10.403 10.154) 18.013 4.077 ( 4.456 -1.653 -3.109) 5.680 4.121 ( -2.983 0.267 -4.927) 5.766 4.383 ( 8.429 0.007 0.490) 8.443 4.760 ( -5.810 -0.528 1.346) 5.987 5.312 ( -1.991 -4.940 -0.918) 5.405 6.557 ( 3.064 -0.760 2.832) 4.241 6.783 ( 2.704 -6.625 -5.975) 9.322 7.703 ( -5.748 1.990 -0.069) 6.083 8.688 ( -1.917 2.776 -0.900) 3.492 9.018 ( 1.315 -4.141 5.209) 6.783 9.238 ( 3.448 -10.947 -3.666) 12.049 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -6.015 10.419 -0.000) 12.031 3.306 ( -2.702 4.680 -0.000) 5.404 3.307 ( -1.595 2.763 0.000) 3.191 3.600 ( -8.813 15.264 -0.000) 17.625 4.064 ( -0.699 1.212 -0.000) 1.399 4.120 ( 2.105 -3.647 -0.000) 4.211 4.466 ( 0.640 -1.108 -0.000) 1.280 4.703 ( -1.326 2.297 0.000) 2.652 5.267 ( 2.718 -4.707 -0.000) 5.436 6.598 ( 1.396 -2.417 0.000) 2.791 6.760 ( 3.958 -6.856 -0.000) 7.917 7.662 ( -2.465 4.269 -0.000) 4.929 8.685 ( -1.581 2.738 0.000) 3.162 9.010 ( 1.829 -3.169 0.000) 3.659 9.211 ( 6.090 -10.549 -0.000) 12.181 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 7.582 13.132 0.000) 15.164 2.752 ( 10.375 17.971 0.000) 20.751 3.457 ( 2.072 3.589 0.000) 4.145 3.948 ( 0.728 1.260 0.000) 1.455 3.952 ( 5.102 8.838 0.000) 10.205 4.033 ( -0.580 -1.005 0.000) 1.160 4.095 ( 2.471 4.279 0.000) 4.941 4.951 ( -4.237 -7.338 0.000) 8.474 5.437 ( -3.239 -5.610 0.000) 6.478 6.608 ( -2.758 -4.777 0.000) 5.517 6.689 ( -0.883 -1.530 0.000) 1.766 7.867 ( -1.819 -3.151 0.000) 3.638 8.728 ( 1.183 2.049 0.000) 2.366 9.012 ( -2.609 -4.519 0.000) 5.218 9.225 ( -3.469 -6.009 0.000) 6.938 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 2.605 11.789 -0.016) 12.074 3.078 ( 9.127 14.652 0.359) 17.267 3.471 ( -2.079 0.633 1.570) 2.681 3.886 ( -6.376 5.189 8.814) 12.053 4.036 ( 0.144 6.905 -5.579) 8.878 4.165 ( -0.289 2.214 -2.524) 3.370 4.211 ( 12.704 1.547 -0.685) 12.816 4.812 ( -4.081 -5.330 1.233) 6.826 5.311 ( -4.438 -7.032 -0.447) 8.328 6.532 ( -1.306 -1.576 2.351) 3.117 6.679 ( 1.891 -4.898 -3.805) 6.484 7.796 ( -3.873 -0.894 -0.051) 3.975 8.751 ( -1.532 3.041 -1.741) 3.824 8.942 ( 1.085 -5.778 4.586) 7.456 9.115 ( -1.122 -8.644 -2.606) 9.097 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -2.635 9.949 -0.053) 10.293 3.313 ( 4.627 8.677 -1.951) 10.025 3.422 ( -4.480 1.127 3.185) 5.611 3.885 ( -4.301 12.007 5.097) 13.735 4.091 ( -1.190 5.479 -2.476) 6.129 4.109 ( -4.486 -1.296 -2.870) 5.481 4.419 ( 6.669 3.346 0.195) 7.464 4.729 ( -1.273 -2.250 0.712) 2.681 5.172 ( -0.651 -9.812 -0.354) 9.840 6.542 ( 2.956 -0.745 2.144) 3.727 6.642 ( 1.204 -7.285 -2.995) 7.968 7.738 ( -2.814 1.456 -0.066) 3.169 8.743 ( -2.181 2.801 -1.067) 3.707 8.939 ( 3.338 -3.732 4.589) 6.792 9.028 ( 2.028 -9.881 -3.314) 10.618 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 3.710 6.426 0.000) 7.421 3.316 ( 5.361 9.286 0.000) 10.722 3.467 ( -0.459 -0.795 0.000) 0.918 3.938 ( 1.571 2.721 0.000) 3.142 4.132 ( -1.783 -3.089 0.000) 3.566 4.276 ( 4.614 7.991 0.000) 9.227 4.304 ( 6.545 11.337 0.000) 13.090 4.716 ( -2.185 -3.785 0.000) 4.370 5.127 ( -6.866 -11.892 0.000) 13.732 6.509 ( -0.189 -0.327 0.000) 0.377 6.595 ( -2.227 -3.857 0.000) 4.454 7.771 ( -0.788 -1.365 0.000) 1.576 8.803 ( 1.053 1.824 0.000) 2.106 8.849 ( -1.540 -2.668 0.000) 3.080 8.973 ( -3.396 -5.881 0.000) 6.791 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -2.184 3.783 0.000) 4.369 3.422 ( -1.303 2.257 -0.000) 2.606 3.444 ( -0.713 1.235 0.000) 1.426 3.996 ( -1.252 2.168 -0.000) 2.503 4.068 ( 1.172 -2.030 0.000) 2.344 4.336 ( -7.465 12.930 -0.000) 14.931 4.484 ( -1.216 2.107 -0.000) 2.433 4.703 ( -0.613 1.062 0.000) 1.226 4.942 ( 7.103 -12.303 0.000) 14.206 6.531 ( 0.591 -1.023 0.000) 1.182 6.531 ( 1.547 -2.680 -0.000) 3.095 7.756 ( -0.221 0.382 0.000) 0.441 8.797 ( -1.699 2.943 0.000) 3.399 8.872 ( 2.740 -4.745 0.000) 5.479 8.891 ( 1.366 -2.365 -0.000) 2.731 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 0.000 26.905) 26.905 0.589 ( 0.000 0.000 26.905) 26.905 1.120 ( -0.000 0.000 50.812) 50.812 3.083 ( -0.000 0.000 -12.429) 12.429 3.083 ( -0.000 0.000 -12.429) 12.429 4.564 ( 0.000 0.000 7.784) 7.784 4.564 ( 0.000 0.000 7.784) 7.784 4.590 ( 0.000 0.000 -8.283) 8.283 6.697 ( 0.000 -0.000 -0.459) 0.459 7.384 ( -0.000 0.000 8.454) 8.454 8.006 ( 0.000 0.000 -0.406) 0.406 8.006 ( 0.000 0.000 -0.406) 0.406 8.331 ( 0.000 0.000 0.575) 0.575 8.546 ( 0.000 0.000 0.771) 0.771 8.546 ( 0.000 0.000 0.771) 0.771 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 23.037 13.301 9.705) 28.316 0.893 ( 14.019 8.094 23.737) 28.732 1.386 ( 20.563 11.872 40.214) 46.701 3.125 ( 2.680 1.548 -11.182) 11.602 3.129 ( 5.198 3.001 -12.616) 13.971 4.467 ( -1.972 -1.138 -3.760) 4.395 4.528 ( -2.359 -1.362 6.631) 7.169 4.869 ( 13.953 8.056 -5.116) 16.904 6.175 ( -24.372 -14.071 21.809) 35.604 7.314 ( -5.662 -3.269 7.411) 9.882 8.012 ( 0.099 0.057 -0.306) 0.326 8.024 ( -18.486 -10.673 1.564) 21.403 8.534 ( 0.033 0.019 0.014) 0.040 8.553 ( 23.063 13.315 -21.895) 34.476 8.828 ( 15.880 9.168 -2.471) 18.502 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 11.783 6.803 20.577) 24.668 1.300 ( 24.211 13.978 1.870) 28.019 1.973 ( 30.598 17.666 22.429) 41.850 3.207 ( 4.759 2.747 -8.288) 9.944 3.300 ( 9.501 5.485 -11.997) 16.257 4.438 ( -1.081 -0.624 -2.248) 2.571 4.460 ( -3.587 -2.071 3.945) 5.720 5.134 ( 9.132 5.272 -3.870) 11.232 5.781 ( -12.713 -7.340 14.678) 20.759 7.138 ( -9.723 -5.614 5.354) 12.439 7.577 ( -20.776 -11.995 2.046) 24.077 8.003 ( -1.139 -0.658 -0.300) 1.349 8.546 ( 0.949 0.548 -0.520) 1.213 8.898 ( 10.645 6.146 -11.222) 16.644 9.133 ( 10.632 6.138 -4.936) 13.232 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 8.625 4.979 17.159) 19.839 1.803 ( 20.989 12.118 0.523) 24.242 2.679 ( 30.826 17.798 9.230) 36.773 3.333 ( 6.182 3.569 -3.646) 8.016 3.526 ( 10.193 5.885 -10.477) 15.757 4.375 ( -3.796 -2.191 -0.184) 4.387 4.413 ( -1.198 -0.692 3.656) 3.909 5.245 ( -0.558 -0.322 5.456) 5.494 5.558 ( -7.060 -4.076 -1.051) 8.219 6.903 ( -10.707 -6.182 2.916) 12.703 7.134 ( -17.818 -10.287 0.805) 20.591 7.954 ( -3.290 -1.900 -0.063) 3.800 8.572 ( 1.236 0.713 -0.721) 1.599 9.081 ( 6.007 3.468 -6.105) 9.240 9.321 ( 6.648 3.838 -0.180) 7.678 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 6.073 3.506 13.414) 15.137 2.243 ( 18.253 10.538 -2.701) 21.249 3.274 ( 20.479 11.824 0.610) 23.655 3.457 ( 4.126 2.382 2.657) 5.454 3.745 ( 9.535 5.505 -6.404) 12.737 4.309 ( -1.472 -0.850 -5.440) 5.699 4.386 ( -0.889 -0.513 10.732) 10.781 5.082 ( -12.196 -7.041 6.680) 15.586 5.466 ( -2.828 -1.633 -6.442) 7.222 6.690 ( -7.748 -4.473 0.477) 8.959 6.824 ( -9.193 -5.308 -2.767) 10.970 7.858 ( -5.161 -2.980 0.745) 6.005 8.596 ( 0.866 0.500 -0.839) 1.305 9.171 ( 2.063 1.191 -4.096) 4.738 9.443 ( 4.463 2.577 5.261) 7.364 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 4.347 2.510 9.949) 11.144 2.610 ( 14.266 8.236 -7.299) 18.017 3.487 ( -1.641 -0.947 7.824) 8.051 3.537 ( 3.595 2.076 -3.069) 5.163 3.928 ( 5.383 3.108 -2.550) 6.718 4.330 ( 3.380 1.952 -9.035) 9.842 4.393 ( 1.050 0.606 15.546) 15.593 4.792 ( -11.736 -6.776 0.730) 13.571 5.395 ( -3.109 -1.795 -2.366) 4.299 6.583 ( -1.119 -0.646 -4.694) 4.869 6.716 ( -1.690 -0.976 -3.902) 4.363 7.735 ( -5.490 -3.170 2.007) 6.649 8.609 ( 0.226 0.131 -1.090) 1.121 9.179 ( -1.167 -0.674 -3.483) 3.735 9.525 ( 2.923 1.688 10.463) 10.994 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.622 1.514 7.579) 8.161 2.862 ( 7.964 4.598 -13.354) 16.214 3.406 ( -4.735 -2.734 8.526) 10.129 3.486 ( -7.172 -4.141 0.341) 8.288 4.002 ( 2.660 1.536 -3.108) 4.370 4.343 ( -4.805 -2.774 9.514) 11.014 4.436 ( 5.338 3.082 -8.135) 10.206 4.637 ( -3.365 -1.943 4.114) 5.659 5.353 ( -0.314 -0.181 -0.114) 0.380 6.649 ( 6.470 3.735 -5.463) 9.255 6.693 ( -1.236 -0.714 -5.632) 5.810 7.628 ( -3.715 -2.145 3.134) 5.313 8.608 ( -0.211 -0.122 -1.466) 1.486 9.130 ( -2.882 -1.664 -3.051) 4.514 9.580 ( 2.104 1.215 13.971) 14.181 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.231 -0.133 6.767) 6.773 2.967 ( 1.662 0.960 -20.656) 20.745 3.261 ( -11.617 -6.707 1.055) 13.455 3.307 ( -3.693 -2.132 6.176) 7.505 4.081 ( 4.823 2.785 0.176) 5.572 4.275 ( -1.543 -0.891 2.681) 3.219 4.541 ( 3.640 2.102 -5.120) 6.624 4.559 ( -3.300 -1.905 6.270) 7.337 5.372 ( 1.470 0.849 1.450) 2.233 6.638 ( -3.399 -1.962 -3.396) 5.190 6.828 ( 8.112 4.684 -5.840) 11.039 7.582 ( -0.274 -0.158 3.476) 3.490 8.603 ( -0.212 -0.122 -1.766) 1.783 9.066 ( -2.449 -1.414 -2.517) 3.786 9.622 ( 1.703 0.983 14.741) 14.871 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -4.476 -2.584 7.069) 8.757 2.848 ( -13.792 -7.963 -14.933) 21.831 3.127 ( 2.151 1.242 -10.175) 10.474 3.248 ( -1.684 -0.972 1.884) 2.707 4.198 ( 1.867 1.078 2.336) 3.178 4.235 ( 0.073 0.042 3.985) 3.986 4.518 ( -0.200 -0.115 1.340) 1.360 4.592 ( 1.007 0.581 -1.649) 2.018 5.403 ( 1.275 0.736 2.003) 2.486 6.567 ( -2.007 -1.158 -2.056) 3.097 6.971 ( 4.177 2.411 -2.474) 5.420 7.617 ( 3.361 1.940 2.811) 4.792 8.601 ( 0.120 0.069 -1.706) 1.711 9.033 ( -0.367 -0.212 -2.273) 2.312 9.651 ( 0.715 0.413 12.883) 12.909 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -9.152 -5.284 7.278) 12.832 2.477 ( -18.301 -10.566 -8.106) 22.634 3.219 ( -1.271 -0.734 -2.864) 3.218 3.247 ( 7.139 4.122 -19.708) 21.362 4.105 ( -8.164 -4.714 7.415) 11.994 4.217 ( -5.439 -3.140 6.667) 9.159 4.594 ( -0.569 -0.329 1.441) 1.584 4.600 ( 8.065 4.656 -4.955) 10.548 5.439 ( 2.212 1.277 0.191) 2.561 6.587 ( 4.425 2.555 0.795) 5.171 7.018 ( 0.567 0.327 0.610) 0.894 7.720 ( 5.411 3.124 1.505) 6.427 8.608 ( 0.441 0.255 -1.106) 1.218 9.044 ( 1.015 0.586 -2.412) 2.681 9.645 ( -1.445 -0.834 9.253) 9.402 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -13.172 -7.605 6.837) 16.676 2.047 ( -19.904 -11.492 -3.542) 23.255 3.182 ( -2.094 -1.209 -6.563) 6.994 3.381 ( 1.991 1.150 -19.690) 19.823 3.761 ( -19.982 -11.537 7.823) 24.364 4.132 ( -1.447 -0.835 7.292) 7.481 4.578 ( -0.721 -0.416 3.631) 3.725 4.804 ( 8.679 5.011 -3.836) 10.730 5.502 ( 3.266 1.885 -2.525) 4.538 6.773 ( 11.999 6.928 3.909) 14.396 7.030 ( 1.364 0.788 2.355) 2.833 7.841 ( 5.104 2.947 0.174) 5.897 8.618 ( 0.379 0.219 -0.091) 0.448 9.059 ( -0.098 -0.057 -2.702) 2.704 9.580 ( -4.523 -2.611 4.408) 6.835 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -15.552 -8.979 6.762) 19.189 1.599 ( -19.844 -11.457 3.459) 23.173 3.039 ( -29.549 -17.060 12.892) 36.474 3.130 ( -2.329 -1.344 -9.032) 9.424 3.513 ( -4.913 -2.836 -18.002) 18.874 4.162 ( 4.178 2.412 4.006) 6.271 4.567 ( -0.219 -0.126 5.147) 5.153 4.953 ( 4.343 2.507 -1.006) 5.115 5.581 ( 4.023 2.323 -1.681) 4.940 7.055 ( 7.714 4.454 7.360) 11.555 7.155 ( 14.919 8.614 1.231) 17.271 7.936 ( 3.201 1.848 -0.668) 3.756 8.621 ( -0.217 -0.125 0.902) 0.936 9.024 ( -3.283 -1.896 -3.206) 4.965 9.438 ( -8.319 -4.803 -2.033) 9.819 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -14.304 -8.258 10.388) 19.512 1.179 ( -17.146 -9.899 14.591) 24.594 2.301 ( -35.010 -20.213 21.386) 45.735 3.087 ( -1.404 -0.811 -10.870) 10.990 3.360 ( -8.375 -4.835 -14.523) 17.448 4.286 ( 6.017 3.474 -2.667) 7.442 4.568 ( 0.207 0.119 6.489) 6.493 4.981 ( -2.426 -1.401 -2.322) 3.638 5.726 ( 10.571 6.103 9.357) 15.380 7.194 ( 6.167 3.561 6.549) 9.675 7.580 ( 20.361 11.756 2.391) 23.632 7.984 ( 1.262 0.729 -0.855) 1.690 8.606 ( -1.074 -0.620 1.428) 1.892 8.903 ( -7.816 -4.513 -4.817) 10.231 9.193 ( -14.276 -8.242 -10.839) 19.728 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -2.551 -1.473 22.650) 22.840 0.859 ( -11.307 -6.528 26.623) 29.652 1.530 ( -31.741 -18.326 33.494) 49.650 3.070 ( -0.068 -0.039 -12.173) 12.174 3.179 ( -6.960 -4.018 -12.548) 14.901 4.414 ( 5.634 3.253 -3.313) 7.301 4.572 ( 0.060 0.034 7.563) 7.564 4.832 ( -10.532 -6.080 -4.843) 13.090 6.132 ( 27.089 15.640 21.262) 37.822 7.320 ( 4.688 2.707 7.396) 9.166 8.000 ( 0.341 0.197 -0.648) 0.758 8.021 ( 18.502 10.682 1.504) 21.417 8.576 ( -1.505 -0.869 1.346) 2.198 8.606 ( -24.352 -14.059 -19.642) 34.300 8.799 ( -17.162 -9.908 -5.643) 20.604 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 27.505 4.395 13.536) 30.969 1.122 ( 13.733 16.314 14.244) 25.644 1.961 ( 7.416 38.164 24.858) 46.146 3.126 ( 5.643 1.139 -10.752) 12.196 3.281 ( 2.328 9.337 -12.337) 15.646 4.354 ( 0.505 -7.481 -2.256) 7.830 4.551 ( -2.490 0.966 4.919) 5.598 5.020 ( 9.169 5.624 -4.520) 11.667 5.830 ( -5.833 -15.806 15.521) 22.908 7.211 ( -5.746 -6.711 6.270) 10.834 7.698 ( -11.946 -20.620 2.181) 23.930 8.008 ( 0.699 -0.503 -0.420) 0.959 8.569 ( -1.577 2.489 -0.039) 2.946 8.858 ( 5.864 12.325 -8.774) 16.225 9.063 ( 6.216 13.869 -9.817) 18.093 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 16.289 4.913 18.227) 24.933 1.589 ( 20.309 15.682 -0.412) 25.662 2.506 ( 16.379 31.849 14.702) 38.714 3.265 ( 7.487 4.116 -7.111) 11.116 3.440 ( 6.591 7.653 -11.529) 15.328 4.286 ( 0.961 -8.900 -0.054) 8.952 4.505 ( -3.930 0.616 4.853) 6.275 5.188 ( 6.396 -0.115 -0.109) 6.398 5.628 ( -5.999 -6.522 3.378) 9.483 7.014 ( -9.457 -6.640 4.165) 12.283 7.276 ( -14.733 -17.634 2.135) 23.078 7.998 ( -1.894 -0.142 -0.057) 1.900 8.578 ( -0.253 2.354 -0.955) 2.553 9.042 ( 4.860 7.025 -4.594) 9.699 9.245 ( 5.333 4.989 -3.934) 8.295 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 8.275 7.743 15.208) 18.966 2.054 ( 18.124 13.482 -3.272) 22.825 3.068 ( 18.659 19.006 4.693) 27.045 3.442 ( 5.748 8.417 -2.219) 10.432 3.638 ( 9.278 5.758 -8.181) 13.644 4.222 ( 2.149 -8.918 -1.556) 9.304 4.436 ( -3.690 -1.166 9.021) 9.816 5.185 ( -4.677 -4.816 4.932) 8.330 5.503 ( -4.001 -1.913 -6.756) 8.082 6.791 ( -9.589 -5.126 2.095) 11.073 6.912 ( -10.510 -11.570 -0.403) 15.636 7.936 ( -5.195 -0.253 0.433) 5.219 8.600 ( 0.155 1.972 -1.175) 2.301 9.152 ( 2.238 3.179 -2.828) 4.808 9.359 ( 5.817 -0.182 2.118) 6.193 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 2.987 9.242 11.637) 15.158 2.455 ( 15.264 11.184 -6.467) 19.998 3.402 ( 7.953 1.763 -0.149) 8.148 3.593 ( 0.815 9.632 -0.522) 9.680 3.861 ( 8.348 7.031 -1.300) 10.992 4.210 ( 6.017 -6.756 -6.205) 10.971 4.377 ( -0.571 -1.851 14.670) 14.797 4.981 ( -12.799 -3.192 1.394) 13.264 5.425 ( -3.275 -2.638 -4.882) 6.443 6.614 ( -5.383 -3.808 -3.006) 7.246 6.729 ( -2.857 -3.842 -1.878) 5.143 7.827 ( -7.045 -0.428 1.365) 7.188 8.618 ( -0.171 1.651 -1.147) 2.017 9.180 ( -0.252 -0.460 -2.699) 2.750 9.441 ( 5.801 -2.903 8.178) 10.438 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -0.212 9.451 8.834) 12.939 2.767 ( 10.418 7.838 -11.370) 17.299 3.421 ( -1.944 -4.149 2.323) 5.137 3.629 ( -6.214 6.177 1.591) 8.905 3.988 ( 1.699 3.380 -1.323) 4.007 4.253 ( 4.997 -7.146 -1.093) 8.788 4.412 ( 4.384 1.363 8.610) 9.757 4.763 ( -10.793 1.365 -0.336) 10.884 5.354 ( -1.537 -2.447 -1.514) 3.262 6.573 ( 3.569 -0.696 -6.957) 7.850 6.690 ( -0.191 -1.716 -2.731) 3.231 7.708 ( -6.515 0.236 2.508) 6.985 8.626 ( -0.775 1.648 -1.209) 2.186 9.144 ( -1.787 -2.972 -2.754) 4.428 9.499 ( 5.367 -4.275 12.919) 14.628 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -2.948 8.459 7.337) 11.580 2.942 ( 3.861 3.574 -17.656) 18.423 3.311 ( -5.314 -5.026 0.371) 7.324 3.511 ( -13.095 5.257 5.476) 15.136 4.048 ( 2.662 3.213 -1.379) 4.394 4.238 ( 1.999 -4.472 4.682) 6.776 4.518 ( 4.611 2.922 0.325) 5.468 4.628 ( -7.384 0.314 1.237) 7.493 5.339 ( 1.779 -1.621 0.527) 2.464 6.654 ( -1.701 -3.271 -3.862) 5.339 6.699 ( 9.767 1.083 -6.110) 11.572 7.629 ( -3.874 2.051 3.184) 5.418 8.626 ( -1.222 2.015 -1.388) 2.735 9.077 ( -1.885 -3.690 -2.343) 4.760 9.542 ( 5.195 -4.947 15.084) 16.702 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -6.580 6.553 7.134) 11.710 2.964 ( -4.839 -1.816 -22.393) 22.982 3.154 ( -5.795 -2.196 -2.663) 6.744 3.367 ( -9.461 6.778 4.440) 12.457 4.149 ( 4.814 3.346 1.137) 5.972 4.242 ( 0.306 -0.776 3.942) 4.029 4.502 ( -2.739 -4.245 4.424) 6.715 4.621 ( 1.028 5.171 -3.205) 6.170 5.367 ( 2.878 -1.297 1.763) 3.615 6.577 ( -2.335 -4.153 -3.075) 5.671 6.869 ( 8.729 -0.437 -3.749) 9.510 7.625 ( -0.255 4.377 2.975) 5.299 8.626 ( -1.343 2.533 -1.511) 3.241 9.024 ( -0.289 -2.662 -1.718) 3.182 9.577 ( 4.855 -5.496 14.325) 16.093 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -11.205 4.473 7.500) 14.205 2.699 ( -17.594 -6.768 -11.459) 22.060 3.176 ( 4.537 3.209 -15.690) 16.645 3.314 ( -5.793 7.473 -1.298) 9.544 4.164 ( -3.637 -2.946 4.746) 6.666 4.262 ( -0.919 0.644 6.504) 6.600 4.447 ( 2.649 -5.516 0.503) 6.139 4.686 ( 0.515 7.301 -2.563) 7.755 5.405 ( 2.743 -0.211 0.900) 2.895 6.535 ( 1.983 -1.887 -1.141) 2.965 6.961 ( 4.414 -3.072 -0.696) 5.422 7.699 ( 2.654 5.994 2.074) 6.876 8.630 ( -1.218 2.723 -1.396) 3.293 9.021 ( 1.689 -0.745 -1.303) 2.260 9.592 ( 3.444 -6.322 11.299) 13.398 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -15.874 3.039 7.791) 17.942 2.307 ( -20.868 -6.449 -6.979) 22.929 3.249 ( -2.563 2.726 -7.376) 8.271 3.346 ( 2.706 6.468 -18.301) 19.598 3.975 ( -15.388 -8.213 9.334) 19.783 4.161 ( -4.412 -2.577 6.448) 8.227 4.480 ( 5.743 -5.692 3.127) 8.669 4.811 ( 3.370 11.075 -4.146) 12.296 5.462 ( 3.430 1.106 -1.886) 4.067 6.629 ( 9.486 1.758 1.721) 9.800 6.978 ( 2.730 -4.117 1.629) 5.201 7.814 ( 3.609 6.043 0.902) 7.096 8.636 ( -1.038 2.133 -0.953) 2.556 9.053 ( 1.498 0.844 -1.137) 2.062 9.562 ( 0.732 -7.292 6.873) 10.047 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -19.418 3.492 8.587) 21.518 1.889 ( -22.611 -4.095 -2.489) 23.113 3.185 ( -7.260 -1.394 -4.680) 8.749 3.342 ( -13.953 -3.031 -5.861) 15.434 3.598 ( -11.934 -4.076 -5.936) 13.938 4.123 ( 1.642 -0.154 6.312) 6.524 4.516 ( 4.053 -3.456 6.208) 8.180 4.970 ( 2.381 9.757 -3.070) 10.502 5.534 ( 3.707 1.283 -3.735) 5.416 6.878 ( 16.037 3.592 4.764) 17.111 7.009 ( 6.323 -2.682 2.128) 7.190 7.921 ( 2.630 4.595 -0.052) 5.295 8.633 ( -1.025 0.667 -0.361) 1.275 9.068 ( -1.598 1.622 -1.263) 2.604 9.471 ( -2.980 -7.918 1.316) 8.562 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -20.283 9.011 11.439) 24.969 1.481 ( -23.277 -0.050 3.964) 23.612 2.701 ( -32.887 -15.847 15.864) 39.804 3.169 ( -6.517 4.404 -8.992) 11.947 3.456 ( -7.510 -2.686 -14.985) 16.975 4.210 ( 6.321 2.709 0.837) 6.928 4.548 ( 2.098 -1.255 6.337) 6.793 5.057 ( -2.120 7.103 -1.416) 7.547 5.623 ( 6.279 1.809 1.234) 6.650 7.077 ( 8.569 -1.414 5.673) 10.374 7.282 ( 22.404 3.410 2.503) 22.799 7.985 ( 0.978 2.527 -0.452) 2.747 8.611 ( -1.222 -1.306 0.014) 1.789 9.017 ( -6.548 1.350 -2.239) 7.050 9.306 ( -7.970 -7.317 -5.639) 12.201 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 14.356 11.682 14.045) 23.234 1.905 ( 16.060 17.007 -4.650) 23.849 3.068 ( 6.004 22.463 5.633) 23.924 3.386 ( 10.718 9.023 -5.938) 15.217 3.575 ( 5.199 6.938 -10.128) 13.332 4.135 ( -0.776 -5.608 2.460) 6.173 4.472 ( -3.720 -3.496 9.066) 10.405 5.133 ( 4.278 -5.234 -0.827) 6.810 5.542 ( -2.805 -3.212 -5.084) 6.636 6.890 ( -8.410 -8.082 3.739) 12.249 6.954 ( -9.302 -12.354 1.520) 15.539 7.981 ( -0.384 -1.916 0.262) 1.972 8.625 ( -0.270 2.253 -1.576) 2.763 9.127 ( 4.675 1.326 1.426) 5.064 9.330 ( -2.609 4.030 -1.649) 5.076 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 7.451 12.475 12.727) 19.316 2.320 ( 15.076 14.039 -8.257) 22.194 3.310 ( 6.370 5.311 -3.995) 9.206 3.628 ( 7.013 8.018 -8.026) 13.338 3.800 ( 9.157 12.207 1.881) 15.375 4.084 ( 0.741 -3.658 0.652) 3.789 4.375 ( -2.663 -4.184 13.138) 14.043 5.077 ( -3.645 -6.461 -0.336) 7.425 5.460 ( -3.720 -2.848 -6.550) 8.053 6.666 ( -6.424 -8.834 -2.814) 11.279 6.762 ( -6.099 -2.465 2.614) 7.079 7.927 ( -4.296 -1.114 0.908) 4.530 8.642 ( -0.335 2.327 -1.980) 3.074 9.185 ( 0.971 -0.221 2.773) 2.946 9.320 ( 1.745 -3.257 3.404) 5.024 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 1.444 13.139 10.501) 16.882 2.670 ( 11.783 10.940 -11.850) 19.974 3.385 ( 1.914 -3.306 -6.319) 7.384 3.772 ( -0.592 9.523 -2.060) 9.761 4.014 ( 3.545 7.821 1.147) 8.663 4.099 ( 4.181 -3.439 0.440) 5.432 4.342 ( 2.846 -1.358 13.324) 13.692 4.925 ( -7.611 -3.452 -0.049) 8.357 5.365 ( -3.426 -3.674 -4.206) 6.552 6.531 ( -1.307 -4.543 -7.290) 8.689 6.685 ( -1.784 -1.135 1.221) 2.442 7.827 ( -6.442 0.033 1.728) 6.669 8.658 ( -0.551 2.500 -1.474) 2.954 9.151 ( -2.788 -2.404 -0.062) 3.682 9.338 ( 6.127 -7.333 11.113) 14.657 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -2.906 12.807 8.868) 15.846 2.908 ( 6.015 6.631 -16.850) 19.080 3.337 ( -2.396 -4.279 -6.256) 7.949 3.789 ( -9.438 10.609 3.148) 14.545 4.059 ( -0.682 3.291 2.589) 4.242 4.162 ( 3.449 -0.830 3.637) 5.081 4.428 ( 7.405 0.215 5.123) 9.007 4.772 ( -8.284 -0.962 0.244) 8.344 5.292 ( -0.146 -4.412 -1.273) 4.594 6.548 ( 6.718 -1.861 -8.492) 10.987 6.647 ( -1.253 -2.841 -0.146) 3.109 7.731 ( -5.436 1.759 2.506) 6.239 8.672 ( -1.029 3.161 -0.874) 3.437 9.069 ( -2.516 -4.395 -0.843) 5.134 9.371 ( 6.811 -8.503 14.975) 18.518 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( -6.603 11.291 8.148) 15.411 3.001 ( -0.028 2.580 -21.902) 22.053 3.234 ( -5.524 -2.973 -6.781) 9.238 3.672 ( -15.141 11.042 5.021) 19.401 4.112 ( 3.045 2.602 0.603) 4.050 4.217 ( 2.826 2.850 7.996) 8.947 4.509 ( -0.582 -3.346 4.697) 5.796 4.661 ( -2.176 2.512 -3.506) 4.831 5.281 ( 3.928 -4.342 0.943) 5.930 6.569 ( -2.169 -5.131 -4.181) 6.965 6.693 ( 10.067 -1.598 -3.358) 10.732 7.692 ( -2.334 3.945 2.646) 5.293 8.685 ( -1.615 3.947 -0.730) 4.327 8.997 ( -0.731 -4.111 -0.159) 4.179 9.401 ( 6.968 -9.093 15.386) 19.182 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -10.542 9.006 8.186) 16.101 2.908 ( -12.199 -3.107 -18.020) 21.982 3.165 ( 0.079 2.363 -12.365) 12.589 3.557 ( -11.432 12.261 1.359) 16.819 4.170 ( 0.787 -0.362 3.762) 3.861 4.282 ( -0.043 3.307 5.788) 6.666 4.396 ( -2.880 -6.329 4.299) 8.175 4.717 ( 2.479 4.396 -2.681) 5.714 5.331 ( 5.169 -2.120 0.648) 5.624 6.492 ( -0.480 -4.029 -3.055) 5.079 6.821 ( 7.688 -4.030 -1.474) 8.804 7.729 ( 0.984 5.669 2.127) 6.134 8.692 ( -2.102 3.697 -1.355) 4.464 8.978 ( 1.873 -1.427 1.519) 2.803 9.425 ( 6.504 -9.518 12.970) 17.353 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -14.625 6.538 8.883) 18.318 2.602 ( -19.017 -2.878 -11.434) 22.376 3.240 ( 3.720 3.341 -16.440) 17.184 3.514 ( -8.340 12.270 -5.075) 15.680 4.090 ( -6.702 -4.930 6.246) 10.403 4.239 ( -7.006 -2.754 7.280) 10.472 4.346 ( 3.716 -4.236 4.560) 7.249 4.833 ( 4.875 7.078 -2.836) 9.051 5.402 ( 4.553 -0.178 -1.902) 4.938 6.507 ( 5.378 -0.681 -1.691) 5.678 6.868 ( 4.190 -6.059 0.908) 7.422 7.821 ( 2.869 5.760 1.367) 6.579 8.684 ( -2.044 1.963 -2.055) 3.501 9.028 ( 3.037 2.372 2.996) 4.881 9.429 ( 4.783 -9.548 8.697) 13.772 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -17.599 4.926 10.609) 21.132 2.247 ( -21.429 0.606 -8.075) 22.908 3.283 ( -3.124 0.810 -9.080) 9.636 3.504 ( -6.170 8.994 -13.645) 17.468 3.831 ( -17.677 -5.314 6.878) 19.698 4.107 ( -1.999 -3.001 5.659) 6.711 4.397 ( 5.716 -2.560 8.770) 10.777 4.997 ( 5.369 7.512 -3.254) 9.790 5.477 ( 4.189 0.188 -4.812) 6.383 6.658 ( 11.982 1.209 0.507) 12.054 6.873 ( 4.517 -6.273 2.371) 8.086 7.919 ( 2.884 3.767 0.682) 4.793 8.662 ( -1.772 0.009 -2.054) 2.713 9.103 ( 1.050 4.646 3.207) 5.742 9.397 ( 1.768 -8.392 3.458) 9.247 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 8.004 12.147 10.888) 18.171 2.597 ( 10.956 14.461 -12.502) 22.033 3.310 ( 2.415 -3.702 -13.527) 14.231 3.743 ( 13.273 4.079 -6.394) 15.287 3.994 ( 0.566 7.427 2.294) 7.794 4.155 ( -1.261 9.241 7.061) 11.698 4.306 ( -1.100 -2.413 11.659) 11.957 4.936 ( -0.978 -7.812 -0.911) 7.926 5.391 ( -3.756 -4.259 -4.645) 7.336 6.512 ( -2.571 -6.293 -4.736) 8.285 6.750 ( -6.284 0.002 2.337) 6.705 7.886 ( -1.537 -3.067 1.148) 3.618 8.688 ( 0.048 2.417 -2.562) 3.523 9.125 ( 4.181 -5.649 8.039) 10.678 9.268 ( -7.098 -1.711 4.791) 8.732 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 2.008 11.913 10.419) 15.954 2.873 ( 7.352 9.823 -17.143) 21.081 3.300 ( 1.269 -4.644 -13.722) 14.542 3.960 ( 3.610 7.993 -0.916) 8.818 4.087 ( 3.144 5.593 2.414) 6.855 4.179 ( -3.313 7.617 6.211) 10.372 4.314 ( 3.389 -1.918 9.065) 9.866 4.838 ( -2.827 -5.343 1.655) 6.267 5.273 ( -3.942 -6.264 -3.423) 8.154 6.455 ( 1.560 -2.795 -7.200) 7.879 6.660 ( -3.627 -1.974 1.218) 4.305 7.818 ( -3.661 -1.030 1.681) 4.158 8.714 ( -0.161 3.269 -1.346) 3.538 9.095 ( -4.167 -3.333 3.995) 6.666 9.180 ( 4.151 -8.247 12.497) 15.538 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -3.293 10.829 9.970) 15.083 3.023 ( 1.932 5.340 -21.107) 21.858 3.260 ( -1.335 -3.672 -13.812) 14.354 4.030 ( -9.759 13.147 0.151) 16.374 4.104 ( -1.432 2.550 8.480) 8.970 4.224 ( 1.086 5.614 8.392) 10.154 4.430 ( 8.083 0.626 1.398) 8.227 4.732 ( -4.937 -2.750 0.315) 5.660 5.164 ( 1.367 -9.140 -0.631) 9.264 6.507 ( 5.829 -2.153 -7.252) 9.550 6.582 ( -1.552 -3.560 0.719) 3.949 7.762 ( -2.619 1.215 2.104) 3.573 8.746 ( -0.594 4.378 0.068) 4.418 8.988 ( -3.268 -3.691 2.839) 5.689 9.192 ( 6.617 -9.304 14.900) 18.771 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -7.785 8.290 9.696) 14.945 3.039 ( -5.014 1.079 -22.462) 23.040 3.199 ( -1.863 -0.365 -13.660) 13.791 3.908 ( -14.928 11.977 3.055) 19.381 4.157 ( 1.593 2.979 3.804) 5.088 4.308 ( 1.667 4.075 10.855) 11.714 4.423 ( -6.575 -4.828 1.489) 8.292 4.698 ( 2.506 1.233 -1.993) 3.431 5.180 ( 8.590 -5.448 0.295) 10.177 6.474 ( -1.972 -4.069 -4.086) 6.094 6.648 ( 8.284 -2.738 -1.364) 8.831 7.762 ( 0.226 2.875 1.937) 3.474 8.765 ( -2.346 3.455 -0.939) 4.280 8.941 ( 1.023 -0.667 5.440) 5.576 9.215 ( 6.895 -9.399 13.324) 17.703 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -11.701 4.494 9.918) 15.984 2.866 ( -13.982 -0.958 -16.924) 21.974 3.226 ( 2.198 3.776 -16.338) 16.912 3.807 ( -11.317 12.429 -0.971) 16.837 4.149 ( -5.664 -2.646 3.889) 7.363 4.272 ( -1.804 -4.138 4.262) 6.208 4.315 ( -2.241 -1.742 9.289) 9.713 4.792 ( 5.597 3.505 -0.241) 6.609 5.294 ( 7.641 -1.587 -2.112) 8.084 6.440 ( 1.585 -1.084 -4.626) 5.009 6.731 ( 5.596 -4.744 0.526) 7.356 7.817 ( 2.630 2.736 1.463) 4.067 8.735 ( -2.734 0.178 -2.479) 3.695 9.007 ( 3.523 5.021 8.249) 10.279 9.241 ( 6.503 -8.592 9.406) 14.303 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 3.892 6.754 10.915) 13.413 3.040 ( 3.309 7.047 -20.947) 22.347 3.223 ( 0.938 -3.138 -17.648) 17.950 4.063 ( 6.631 4.925 5.673) 10.020 4.259 ( 3.995 -3.471 5.621) 7.720 4.297 ( 3.606 9.424 2.921) 10.504 4.323 ( -3.439 9.967 3.571) 11.132 4.733 ( -0.036 -4.821 2.240) 5.316 5.108 ( -7.133 -10.583 -1.751) 12.882 6.436 ( 1.314 0.917 -4.924) 5.178 6.600 ( -4.604 -4.177 -0.200) 6.220 7.792 ( -0.794 -1.398 1.663) 2.313 8.784 ( 0.971 3.824 -0.780) 4.022 9.004 ( 2.991 -5.904 10.019) 12.007 9.067 ( -6.640 -2.891 10.068) 12.402 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -2.470 4.286 11.302) 12.337 3.115 ( -1.450 3.865 -22.065) 22.448 3.195 ( 0.380 -2.921 -18.869) 19.098 4.153 ( -2.008 2.334 9.102) 9.608 4.198 ( -2.133 2.256 5.903) 6.670 4.362 ( -3.532 6.781 3.479) 8.400 4.481 ( 0.257 3.575 -0.412) 3.608 4.701 ( -3.121 1.829 0.772) 3.699 4.947 ( 7.617 -11.952 0.510) 14.182 6.475 ( -0.621 -0.787 -3.754) 3.886 6.523 ( 2.729 -2.195 -1.114) 3.675 7.776 ( -0.166 0.282 1.792) 1.821 8.832 ( -1.148 3.552 -0.246) 3.741 8.943 ( -2.080 -0.105 8.743) 8.987 9.032 ( 5.056 -6.714 12.252) 14.858 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 0.000 23.854) 23.854 1.137 ( 0.000 0.000 23.854) 23.854 2.144 ( 0.000 0.000 44.089) 44.089 2.757 ( 0.000 0.000 -16.760) 16.760 2.757 ( 0.000 -0.000 -16.760) 16.760 4.325 ( 0.000 0.000 -16.376) 16.376 4.739 ( 0.000 0.000 7.462) 7.462 4.739 ( 0.000 -0.000 7.462) 7.462 6.675 ( 0.000 0.000 -1.355) 1.355 7.638 ( 0.000 -0.000 14.312) 14.312 7.996 ( 0.000 0.000 -0.481) 0.481 7.996 ( 0.000 0.000 -0.481) 0.481 8.318 ( 0.000 0.000 -2.457) 2.457 8.566 ( 0.000 0.000 0.938) 0.938 8.566 ( -0.000 0.000 0.938) 0.938 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 8.280 4.781 22.932) 24.846 1.363 ( 10.617 6.130 19.541) 23.068 2.243 ( 8.420 4.861 35.460) 36.769 2.809 ( 3.949 2.280 -16.986) 17.587 2.837 ( 7.788 4.497 -11.643) 14.712 4.319 ( 0.140 0.081 -12.845) 12.846 4.689 ( -3.556 -2.053 7.336) 8.407 4.840 ( 7.345 4.241 2.287) 8.784 6.404 ( -18.477 -10.668 3.774) 21.667 7.538 ( -8.001 -4.619 12.326) 15.404 8.000 ( -0.054 -0.031 -0.718) 0.721 8.051 ( -16.950 -9.786 0.390) 19.576 8.268 ( 17.906 10.338 -6.758) 21.752 8.548 ( -0.284 -0.164 1.151) 1.196 8.821 ( 14.364 8.293 -0.305) 16.589 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 16.764 9.679 12.755) 23.182 1.585 ( 8.839 5.103 15.821) 18.828 2.510 ( 15.078 8.705 17.829) 24.920 2.938 ( 7.627 4.404 -15.464) 17.796 3.086 ( 13.879 8.013 -1.884) 16.137 4.348 ( 2.539 1.466 -8.328) 8.829 4.583 ( -5.789 -3.342 6.489) 9.316 5.023 ( 8.129 4.693 -3.919) 10.172 5.986 ( -18.310 -10.571 4.282) 21.572 7.301 ( -12.536 -7.237 8.553) 16.813 7.632 ( -20.066 -11.585 2.869) 23.348 7.988 ( -1.131 -0.653 -0.945) 1.612 8.552 ( 0.593 0.343 1.035) 1.242 8.642 ( 14.461 8.349 -9.043) 18.989 9.129 ( 12.945 7.474 1.130) 14.990 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 5.867 3.387 13.031) 14.687 1.804 ( 15.770 9.105 2.797) 18.423 2.879 ( 16.623 9.597 -0.050) 19.195 3.146 ( 10.703 6.179 -12.568) 17.627 3.434 ( 16.825 9.714 7.993) 21.008 4.430 ( 4.621 2.668 -2.800) 6.026 4.438 ( -6.954 -4.015 5.308) 9.626 5.175 ( 5.131 2.962 -7.632) 9.662 5.578 ( -18.545 -10.707 0.416) 21.418 7.014 ( -12.385 -7.151 6.206) 15.590 7.179 ( -19.672 -11.358 3.346) 22.960 7.946 ( -2.662 -1.537 -0.636) 3.139 8.569 ( 0.766 0.442 0.466) 0.999 8.899 ( 8.486 4.899 -7.957) 12.622 9.399 ( 11.249 6.494 4.865) 13.870 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 3.485 2.012 11.061) 11.771 2.124 ( 12.739 7.355 -5.937) 15.862 3.202 ( 11.776 6.799 -9.523) 16.601 3.396 ( 10.989 6.345 -8.230) 15.125 3.803 ( 14.604 8.432 11.567) 20.449 4.285 ( -6.346 -3.664 3.398) 8.077 4.548 ( 5.932 3.425 4.640) 8.273 5.149 ( -19.412 -11.207 -2.141) 22.517 5.252 ( 1.811 1.046 -10.634) 10.838 6.728 ( -14.532 -8.390 3.452) 17.131 6.839 ( -8.213 -4.742 3.070) 9.969 7.872 ( -3.826 -2.209 0.495) 4.446 8.581 ( 0.247 0.143 -0.479) 0.557 9.026 ( 3.136 1.810 -7.006) 7.886 9.631 ( 9.405 5.430 9.485) 14.419 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 2.182 1.260 9.559) 9.885 2.363 ( 8.334 4.812 -13.541) 16.613 3.403 ( 6.165 3.560 -9.217) 11.647 3.593 ( 5.243 3.027 -0.110) 6.055 4.004 ( 2.753 1.589 8.098) 8.699 4.188 ( -1.266 -0.731 -1.972) 2.454 4.683 ( -1.825 -1.054 9.005) 9.248 4.747 ( -7.882 -4.551 -2.594) 9.463 5.286 ( 1.352 0.781 -7.683) 7.840 6.465 ( -7.399 -4.272 -2.242) 8.833 6.744 ( -1.641 -0.947 3.191) 3.711 7.783 ( -3.904 -2.254 2.210) 5.021 8.579 ( -0.422 -0.244 -1.511) 1.588 9.052 ( -0.502 -0.290 -6.420) 6.446 9.814 ( 6.820 3.937 13.538) 15.662 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 1.373 0.792 8.395) 8.543 2.482 ( 2.176 1.256 -19.611) 19.772 3.453 ( -2.615 -1.510 -4.110) 5.100 3.601 ( -3.649 -2.107 8.425) 9.420 3.998 ( -0.520 -0.300 2.924) 2.985 4.249 ( 5.822 3.361 -8.167) 10.578 4.415 ( -9.145 -5.280 -2.229) 10.792 4.824 ( 0.976 0.563 12.329) 12.380 5.322 ( 2.221 1.282 -3.876) 4.647 6.420 ( 2.645 1.527 -7.740) 8.321 6.732 ( 0.290 0.167 2.668) 2.689 7.708 ( -2.630 -1.518 3.837) 4.893 8.566 ( -0.677 -0.391 -2.288) 2.418 9.020 ( -2.002 -1.156 -5.787) 6.231 9.933 ( 3.842 2.218 16.090) 16.690 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.162 -0.094 7.975) 7.978 2.473 ( -2.377 -1.373 -22.930) 23.094 3.295 ( -9.920 -5.727 1.538) 11.558 3.482 ( -6.199 -3.579 9.580) 11.959 4.051 ( 5.083 2.935 -1.575) 6.077 4.298 ( -2.327 -1.343 -0.514) 2.735 4.391 ( 6.058 3.498 -8.404) 10.934 4.764 ( -4.991 -2.882 11.595) 12.948 5.386 ( 3.018 1.742 -1.138) 3.666 6.493 ( 1.839 1.062 -7.936) 8.215 6.775 ( 4.180 2.413 0.121) 4.828 7.674 ( -0.304 -0.175 4.586) 4.600 8.554 ( -0.276 -0.160 -2.547) 2.567 8.979 ( -1.370 -0.791 -4.790) 5.045 9.985 ( 0.755 0.436 16.462) 16.485 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -3.355 -1.937 8.894) 9.701 2.398 ( -4.312 -2.489 -21.573) 22.140 3.078 ( -8.370 -4.832 2.567) 9.999 3.342 ( -6.255 -3.612 6.589) 9.777 4.199 ( 7.258 4.191 -1.697) 8.551 4.273 ( 0.087 0.050 0.843) 0.849 4.503 ( 3.867 2.233 -6.453) 7.847 4.642 ( -5.810 -3.354 8.606) 10.912 5.430 ( 0.589 0.340 -0.168) 0.701 6.511 ( 1.358 0.784 -3.520) 3.854 6.889 ( 4.780 2.760 -3.799) 6.701 7.695 ( 2.192 1.266 4.007) 4.739 8.557 ( 0.572 0.331 -2.218) 2.314 8.967 ( 0.306 0.177 -3.705) 3.722 9.966 ( -2.506 -1.447 14.485) 14.771 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -7.711 -4.452 11.252) 14.349 2.261 ( -8.293 -4.788 -11.967) 15.327 2.958 ( -2.231 -1.288 -4.792) 5.441 3.204 ( -6.095 -3.519 1.551) 7.206 4.243 ( -1.465 -0.846 4.585) 4.887 4.339 ( -3.066 -1.770 4.087) 5.407 4.551 ( 3.459 1.997 1.496) 4.265 4.568 ( 2.114 1.221 -3.794) 4.512 5.420 ( -0.870 -0.502 -2.279) 2.491 6.606 ( 7.660 4.422 0.360) 8.852 6.969 ( 2.714 1.567 -4.037) 5.110 7.764 ( 3.736 2.157 2.394) 4.934 8.578 ( 1.296 0.748 -1.484) 2.107 8.984 ( 0.891 0.515 -3.324) 3.480 9.870 ( -6.084 -3.513 10.666) 12.772 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -11.391 -6.576 14.663) 19.698 2.043 ( -10.509 -6.068 2.064) 12.310 2.947 ( 0.098 0.057 -15.709) 15.710 3.069 ( -5.980 -3.453 -3.689) 7.829 3.991 ( -19.533 -11.277 10.451) 24.858 4.272 ( -0.410 -0.237 5.602) 5.622 4.607 ( 1.590 0.918 -0.927) 2.057 4.762 ( 10.647 6.147 -0.074) 12.295 5.422 ( 1.802 1.040 -4.888) 5.312 6.852 ( 13.998 8.082 2.965) 16.433 7.037 ( 4.024 2.323 -1.399) 4.852 7.851 ( 3.752 2.166 0.653) 4.382 8.609 ( 1.293 0.747 -0.699) 1.649 8.987 ( -0.992 -0.573 -4.101) 4.258 9.691 ( -9.976 -5.760 5.895) 12.940 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -12.155 -7.018 19.053) 23.664 1.816 ( -9.490 -5.479 14.828) 18.438 2.903 ( -5.468 -3.157 -20.115) 21.082 2.940 ( -5.384 -3.108 -8.160) 10.259 3.506 ( -22.058 -12.735 13.894) 29.013 4.265 ( -0.241 -0.139 3.237) 3.249 4.646 ( 1.919 1.108 1.918) 2.931 4.928 ( 3.055 1.764 -1.408) 3.798 5.550 ( 10.678 6.165 -0.850) 12.360 7.153 ( 8.179 4.722 1.117) 9.510 7.228 ( 17.389 10.039 5.423) 20.798 7.924 ( 2.636 1.522 -0.409) 3.071 8.629 ( 0.420 0.243 -0.132) 0.503 8.922 ( -5.279 -3.048 -6.177) 8.678 9.424 ( -13.875 -8.011 1.463) 16.088 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -7.779 -4.491 24.077) 25.697 1.618 ( -8.593 -4.961 22.877) 24.936 2.646 ( -17.074 -9.858 0.943) 19.738 2.834 ( -3.937 -2.273 -11.884) 12.724 3.095 ( -13.685 -7.901 1.040) 15.836 4.270 ( 0.888 0.513 -3.164) 3.326 4.692 ( 2.123 1.226 4.534) 5.155 4.908 ( -3.871 -2.235 -2.491) 5.117 5.896 ( 19.444 11.226 5.868) 23.206 7.346 ( 9.145 5.280 6.786) 12.552 7.647 ( 18.911 10.918 3.510) 22.117 7.967 ( 1.326 0.766 -0.655) 1.665 8.625 ( -0.791 -0.457 0.243) 0.946 8.724 ( -13.317 -7.689 -9.631) 18.145 9.088 ( -15.296 -8.831 -0.089) 17.663 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 1.420 0.820 26.503) 26.554 1.398 ( -11.714 -6.763 22.294) 26.077 2.279 ( -12.542 -7.241 31.853) 34.991 2.769 ( -1.795 -1.036 -14.891) 15.034 2.860 ( -7.832 -4.522 -13.495) 16.245 4.302 ( 1.695 0.979 -11.269) 11.438 4.732 ( 1.265 0.730 6.515) 6.677 4.797 ( -4.990 -2.881 2.472) 6.270 6.373 ( 21.459 12.389 4.834) 25.246 7.538 ( 7.387 4.265 11.906) 14.646 7.987 ( 0.551 0.318 -0.514) 0.818 8.048 ( 16.584 9.575 0.461) 19.156 8.317 ( -21.159 -12.216 -7.586) 25.582 8.598 ( -1.500 -0.866 0.588) 1.829 8.775 ( -12.768 -7.372 -0.014) 14.744 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 16.468 4.164 19.637) 25.964 1.563 ( 4.990 10.717 20.961) 24.065 2.481 ( 4.458 18.117 16.064) 24.620 2.855 ( 6.342 3.623 -14.069) 15.852 3.014 ( 6.397 12.169 -4.908) 14.597 4.299 ( 1.820 -1.800 -6.716) 7.188 4.665 ( -4.867 -0.883 5.168) 7.154 4.930 ( 7.303 4.552 -2.041) 8.844 6.055 ( -8.420 -21.717 5.750) 23.992 7.384 ( -7.178 -10.027 8.757) 15.125 7.752 ( -11.335 -18.869 2.628) 22.168 7.995 ( 0.766 -0.625 -0.795) 1.268 8.537 ( 0.421 7.061 -4.566) 8.419 8.649 ( 3.743 14.861 -4.288) 15.913 9.012 ( 9.421 10.995 0.274) 14.482 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 18.249 5.102 9.392) 21.148 1.760 ( 6.381 10.249 15.300) 19.490 2.760 ( 9.682 14.015 -0.194) 17.036 3.038 ( 9.644 6.147 -13.246) 17.500 3.304 ( 12.170 14.588 6.855) 20.197 4.316 ( 2.714 -4.177 -0.242) 4.987 4.575 ( -5.451 1.701 2.315) 6.162 5.092 ( 7.327 2.037 -5.988) 9.680 5.702 ( -11.575 -16.676 1.993) 20.397 7.133 ( -10.697 -9.175 5.754) 15.222 7.343 ( -15.692 -17.196 3.913) 23.606 7.986 ( -1.727 -0.004 -1.081) 2.038 8.563 ( 0.382 1.224 -0.542) 1.392 8.884 ( 4.302 13.755 -6.683) 15.886 9.262 ( 10.626 5.930 2.759) 12.477 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 7.855 5.781 9.151) 13.374 1.993 ( 10.476 9.309 1.823) 14.133 3.049 ( 12.316 6.034 -9.807) 16.861 3.287 ( 11.144 8.363 -10.444) 17.413 3.672 ( 13.467 14.593 12.111) 23.259 4.271 ( -1.086 -7.847 5.188) 9.469 4.554 ( -0.319 4.564 2.067) 5.020 5.194 ( 4.011 -1.821 -6.194) 7.601 5.341 ( -14.747 -11.309 -5.016) 19.250 6.873 ( -11.910 -7.772 4.920) 15.049 6.938 ( -12.426 -11.776 2.561) 17.310 7.936 ( -4.197 0.046 -0.561) 4.235 8.582 ( 0.465 0.997 -0.466) 1.195 9.033 ( 0.953 7.861 -5.624) 9.712 9.487 ( 11.399 2.305 7.085) 13.618 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 0.588 8.180 9.962) 12.904 2.253 ( 10.440 6.026 -9.746) 15.501 3.270 ( 10.473 -0.478 -10.813) 15.061 3.545 ( 8.256 8.966 -5.571) 13.401 3.960 ( 6.077 5.984 8.594) 12.108 4.181 ( -0.862 -3.699 4.149) 5.625 4.628 ( 4.365 1.939 8.853) 10.059 4.957 ( -16.712 -6.349 -4.045) 18.330 5.250 ( 2.325 -1.262 -10.169) 10.507 6.562 ( -11.206 -8.364 0.498) 13.992 6.767 ( -3.412 -2.621 3.079) 5.291 7.854 ( -5.312 -0.010 0.894) 5.386 8.594 ( -0.412 1.214 -1.037) 1.649 9.076 ( -1.612 2.911 -5.023) 6.025 9.682 ( 10.499 -0.246 11.527) 15.593 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -2.278 9.152 9.081) 13.092 2.435 ( 5.655 2.762 -17.198) 18.313 3.372 ( 5.206 -7.007 -6.733) 11.024 3.683 ( -1.365 6.494 2.531) 7.102 4.026 ( 0.525 1.918 2.066) 2.867 4.178 ( 1.776 0.402 0.116) 1.824 4.572 ( -10.167 -4.398 -0.587) 11.093 4.811 ( 0.412 4.064 8.277) 9.230 5.278 ( 2.824 -1.465 -6.034) 6.821 6.400 ( -1.185 -2.426 -4.809) 5.515 6.723 ( -0.365 -1.393 2.644) 3.011 7.768 ( -4.819 0.494 2.692) 5.542 8.592 ( -1.381 1.689 -1.763) 2.805 9.050 ( -2.708 -0.014 -4.585) 5.325 9.828 ( 8.283 -2.491 14.936) 17.260 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -4.096 8.734 8.249) 12.693 2.490 ( -0.252 -0.020 -21.905) 21.906 3.304 ( -2.001 -10.915 -1.545) 11.204 3.646 ( -9.402 5.099 6.540) 12.537 4.040 ( -0.194 4.271 1.039) 4.400 4.253 ( 4.510 -0.069 -2.403) 5.110 4.442 ( -3.952 4.987 -5.437) 8.370 4.800 ( -3.166 -3.063 11.881) 12.671 5.327 ( 4.346 -0.891 -2.619) 5.152 6.443 ( 4.646 0.535 -8.240) 9.474 6.720 ( 2.338 -1.547 1.935) 3.407 7.711 ( -3.003 1.699 3.966) 5.257 8.584 ( -1.798 2.316 -2.294) 3.723 9.001 ( -2.256 -0.610 -3.826) 4.484 9.910 ( 5.550 -4.590 16.509) 18.012 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -6.376 6.641 7.730) 12.021 2.452 ( -3.465 -0.313 -22.480) 22.748 3.136 ( -5.643 -8.638 0.688) 10.341 3.500 ( -11.916 3.876 7.402) 14.554 4.129 ( 5.084 4.572 -1.614) 7.026 4.286 ( -0.499 1.116 0.561) 1.345 4.500 ( 1.808 6.483 -6.716) 9.508 4.688 ( -4.409 -4.850 10.232) 12.151 5.389 ( 3.701 -1.523 -0.536) 4.038 6.483 ( 1.207 -1.958 -5.368) 5.840 6.798 ( 7.041 -0.165 -1.963) 7.311 7.705 ( -0.501 3.228 4.006) 5.170 8.580 ( -1.472 2.759 -2.421) 3.955 8.975 ( -0.710 0.757 -2.640) 2.837 9.924 ( 2.591 -6.617 15.760) 17.289 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -9.681 3.760 8.018) 13.120 2.366 ( -7.007 -0.488 -16.457) 17.894 2.986 ( -3.770 -3.958 -1.598) 5.695 3.344 ( -10.661 3.376 3.579) 11.741 4.245 ( 1.163 0.491 2.340) 2.658 4.303 ( 4.396 2.147 -1.017) 4.997 4.539 ( -5.031 -3.445 6.576) 8.968 4.614 ( 1.027 5.696 -3.644) 6.839 5.407 ( 0.953 -2.576 -1.175) 2.987 6.512 ( 5.403 -0.594 -1.471) 5.631 6.900 ( 5.379 -1.418 -3.817) 6.746 7.754 ( 1.635 4.466 2.764) 5.501 8.589 ( -0.633 2.536 -2.129) 3.371 8.992 ( 0.334 2.935 -1.665) 3.391 9.867 ( -0.675 -8.559 12.845) 15.450 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -13.470 1.970 9.744) 16.741 2.194 ( -11.701 -1.871 -3.467) 12.346 2.944 ( 0.180 -0.050 -10.913) 10.915 3.204 ( -10.044 3.359 -1.855) 10.751 4.178 ( -10.762 -6.407 7.897) 14.807 4.285 ( -4.042 -2.345 5.503) 7.219 4.513 ( 6.756 -1.157 0.551) 6.877 4.739 ( 3.980 10.606 -2.747) 11.657 5.393 ( 1.092 -2.213 -4.480) 5.115 6.674 ( 12.733 2.437 1.884) 13.101 6.960 ( 4.704 -2.370 -2.640) 5.892 7.836 ( 2.426 4.810 1.001) 5.479 8.605 ( 0.154 1.361 -1.632) 2.130 9.027 ( -1.001 4.525 -1.664) 4.923 9.734 ( -4.392 -10.163 8.515) 13.967 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -16.273 2.838 12.825) 20.913 1.967 ( -12.438 -1.741 9.105) 15.513 2.941 ( -1.915 -0.546 -18.050) 18.159 3.072 ( -9.613 3.373 -7.237) 12.496 3.782 ( -22.667 -9.470 12.726) 27.666 4.258 ( 0.525 -1.252 5.431) 5.598 4.599 ( 3.993 -0.415 1.404) 4.253 4.921 ( 4.184 8.779 -1.684) 9.870 5.436 ( 6.615 0.300 -4.915) 8.247 6.971 ( 18.095 3.935 3.150) 18.784 7.042 ( 8.446 -1.715 1.146) 8.694 7.917 ( 1.843 4.081 -0.347) 4.491 8.614 ( 0.348 -0.678 -1.249) 1.463 9.026 ( -5.102 4.663 -2.912) 7.501 9.524 ( -8.570 -10.645 3.902) 14.212 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -16.108 7.014 16.416) 24.045 1.757 ( -11.143 -0.804 18.510) 21.621 2.812 ( -11.518 -5.193 -11.893) 17.351 2.949 ( -8.674 3.217 -11.517) 14.772 3.323 ( -20.853 -5.408 11.035) 24.204 4.267 ( 0.870 0.843 1.272) 1.757 4.644 ( 2.650 -1.575 2.682) 4.086 4.990 ( -3.475 4.573 -3.814) 6.895 5.662 ( 17.107 4.804 1.973) 17.878 7.188 ( 11.531 -0.842 3.896) 12.200 7.361 ( 22.135 3.139 4.581) 22.821 7.972 ( 0.739 2.626 -0.855) 2.858 8.599 ( -0.219 -2.880 -1.225) 3.138 8.921 ( -11.750 1.180 -5.720) 13.122 9.255 ( -12.368 -6.820 1.023) 14.161 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 15.034 9.040 7.047) 18.905 1.961 ( 6.790 10.793 11.650) 17.272 2.950 ( 5.370 4.735 -15.215) 16.815 3.172 ( 11.452 7.422 -10.209) 17.043 3.656 ( 8.590 20.817 13.447) 26.229 4.239 ( -1.638 -2.799 5.613) 6.483 4.591 ( -1.641 -1.012 2.072) 2.830 5.079 ( 5.996 -4.222 -4.491) 8.599 5.424 ( -7.959 -9.942 -4.673) 13.565 6.977 ( -8.578 -6.380 2.474) 10.973 7.001 ( -11.467 -17.298 4.011) 21.137 7.972 ( -0.174 -1.636 -1.175) 2.022 8.591 ( -0.399 1.449 -1.409) 2.060 9.106 ( 4.034 7.682 -2.630) 9.067 9.370 ( 2.566 6.065 4.511) 7.982 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 8.863 9.189 3.959) 13.367 2.178 ( 6.654 10.237 1.377) 12.286 3.084 ( 8.782 -2.158 -13.917) 16.597 3.460 ( 12.614 9.104 -8.139) 17.556 3.951 ( 4.477 11.768 10.216) 16.214 4.179 ( -1.537 0.351 6.971) 7.147 4.576 ( 1.734 -2.546 5.562) 6.358 5.066 ( -1.839 -8.173 -0.265) 8.382 5.244 ( -5.197 -0.959 -12.802) 13.850 6.659 ( -11.344 -12.015 2.042) 16.650 6.813 ( -5.533 -3.042 1.893) 6.592 7.930 ( -3.222 -0.930 -0.691) 3.424 8.607 ( 0.389 1.552 -1.269) 2.042 9.176 ( -3.700 6.363 -1.256) 7.467 9.489 ( 9.210 -1.682 9.180) 13.112 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 0.909 12.007 7.123) 13.990 2.369 ( 5.905 6.381 -11.647) 14.535 3.179 ( 7.859 -8.216 -10.923) 15.766 3.734 ( 6.943 10.219 -4.155) 13.034 4.006 ( 0.630 1.904 2.783) 3.430 4.221 ( -1.479 5.518 7.141) 9.145 4.574 ( 1.281 -5.745 6.260) 8.592 4.931 ( -6.957 1.254 2.060) 7.364 5.211 ( 1.605 -2.484 -9.741) 10.180 6.419 ( -5.736 -6.082 -1.793) 8.551 6.728 ( -2.371 -1.850 1.899) 3.557 7.857 ( -4.584 0.040 0.827) 4.658 8.629 ( -0.202 2.400 -1.310) 2.742 9.132 ( -5.947 2.865 -0.568) 6.625 9.625 ( 10.472 -5.422 13.043) 17.584 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -4.623 13.523 9.078) 16.931 2.481 ( 2.262 2.335 -20.382) 20.640 3.177 ( 3.538 -11.451 -7.727) 14.260 3.836 ( -4.606 9.040 1.730) 10.292 4.113 ( 2.352 6.985 -0.940) 7.430 4.211 ( -1.036 3.051 4.895) 5.860 4.514 ( -1.276 -2.285 -0.446) 2.655 4.849 ( -5.644 -0.320 8.205) 9.964 5.231 ( 4.206 -3.565 -4.857) 7.348 6.370 ( 3.210 -0.672 -5.452) 6.362 6.680 ( -0.572 -3.285 1.693) 3.739 7.790 ( -3.930 1.403 2.496) 4.862 8.645 ( -1.441 3.677 -1.590) 4.257 9.055 ( -4.712 0.805 -0.116) 4.782 9.724 ( 8.829 -7.940 15.596) 19.602 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -8.325 11.337 7.142) 15.775 2.503 ( -1.476 1.970 -21.760) 21.899 3.096 ( -0.390 -9.974 -5.179) 11.245 3.774 ( -12.511 8.007 4.263) 15.453 4.139 ( -0.889 5.290 1.750) 5.642 4.304 ( 2.051 4.949 1.063) 5.462 4.533 ( 2.205 3.799 -5.556) 7.083 4.717 ( -6.042 -4.835 10.679) 13.188 5.281 ( 5.784 -3.905 -1.624) 7.165 6.434 ( 2.603 -1.581 -6.129) 6.844 6.674 ( 5.045 -2.891 0.425) 5.830 7.760 ( -1.971 2.925 3.211) 4.770 8.650 ( -2.481 4.237 -2.047) 5.319 9.008 ( -2.007 1.716 0.856) 2.775 9.764 ( 6.333 -10.097 16.166) 20.084 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -10.622 7.507 2.902) 13.327 2.481 ( -4.791 3.625 -15.747) 16.854 2.990 ( -2.043 -6.289 -4.205) 7.837 3.614 ( -14.432 7.795 3.573) 16.787 4.214 ( 3.363 3.919 0.223) 5.169 4.313 ( -3.120 0.303 0.479) 3.172 4.586 ( -3.704 -5.096 9.314) 11.245 4.639 ( 2.799 7.994 -3.888) 9.320 5.331 ( 4.294 -4.254 -0.949) 6.119 6.428 ( 1.995 -3.343 -2.983) 4.905 6.771 ( 7.446 -2.377 -2.363) 8.166 7.782 ( 0.410 4.118 2.469) 4.819 8.644 ( -2.495 3.175 -2.389) 4.692 9.027 ( 0.193 5.144 2.130) 5.571 9.740 ( 3.507 -11.880 14.478) 19.054 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -12.882 5.409 1.653) 14.069 2.383 ( -10.467 1.742 -4.870) 11.675 2.939 ( 0.378 -0.475 -8.801) 8.822 3.459 ( -13.275 8.010 -0.958) 15.534 4.211 ( -2.485 -4.683 4.788) 7.144 4.330 ( 0.842 0.451 0.375) 1.026 4.465 ( -3.852 -2.056 7.395) 8.588 4.776 ( 3.388 9.275 -2.807) 10.266 5.337 ( 1.940 -4.488 -3.851) 6.224 6.492 ( 8.963 -1.365 -0.108) 9.067 6.846 ( 5.113 -3.766 -2.229) 6.731 7.846 ( 2.048 4.339 0.835) 4.870 8.631 ( -1.642 1.391 -2.298) 3.148 9.099 ( 0.032 8.180 2.571) 8.575 9.653 ( 0.374 -12.716 10.984) 16.808 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -14.932 5.710 3.659) 16.400 2.181 ( -13.434 -0.043 5.167) 14.393 2.968 ( 0.039 3.147 -15.070) 15.395 3.317 ( -12.846 7.503 -5.938) 16.018 4.039 ( -14.936 -6.671 10.215) 19.286 4.232 ( -1.573 -3.239 6.047) 7.038 4.525 ( 4.977 2.126 3.096) 6.235 4.936 ( 4.908 9.183 -2.531) 10.715 5.334 ( 3.443 -4.023 -7.779) 9.410 6.697 ( 15.858 -0.212 2.589) 16.069 6.891 ( 5.736 -4.291 -0.396) 7.174 7.921 ( 2.247 3.099 -0.588) 3.873 8.615 ( -1.012 -0.241 -1.935) 2.197 9.159 ( -3.052 7.789 1.304) 8.466 9.513 ( -3.085 -10.716 6.948) 13.139 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 9.840 8.793 -3.130) 13.562 2.390 ( 4.315 11.064 2.192) 12.076 2.996 ( 4.506 -5.803 -13.376) 15.261 3.628 ( 14.574 8.228 -5.082) 17.490 4.088 ( -4.557 5.544 5.747) 9.194 4.297 ( 0.216 7.277 5.203) 8.949 4.490 ( 1.879 -4.392 5.648) 7.397 4.934 ( 3.271 -6.098 0.754) 6.961 5.240 ( -5.550 0.220 -8.541) 10.188 6.460 ( -6.904 -7.958 -0.187) 10.537 6.772 ( -4.955 -1.859 0.087) 5.293 7.896 ( -1.024 -2.455 -0.245) 2.671 8.642 ( 1.087 2.052 -1.674) 2.862 9.246 ( 1.255 -0.296 3.431) 3.666 9.459 ( -1.394 0.049 10.942) 11.031 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 5.697 9.025 -4.446) 11.562 2.518 ( -1.186 9.211 -3.264) 9.844 2.997 ( 4.493 -9.529 -12.836) 16.606 3.927 ( 8.215 9.615 -3.109) 13.023 4.104 ( 0.967 8.065 2.128) 8.397 4.327 ( -3.357 5.031 5.324) 8.058 4.465 ( 0.414 -4.805 3.650) 6.048 4.922 ( -0.864 -2.902 6.469) 7.143 5.156 ( -2.055 -3.448 -7.192) 8.237 6.340 ( -1.139 -1.766 -2.780) 3.485 6.679 ( -3.320 -3.547 0.441) 4.878 7.849 ( -2.325 -0.804 1.046) 2.673 8.687 ( 0.834 3.568 -1.264) 3.876 9.184 ( -7.754 2.255 4.516) 9.252 9.490 ( 8.015 -7.788 13.953) 17.877 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -4.636 12.104 8.906) 15.727 2.536 ( -0.799 3.586 -21.923) 22.229 2.969 ( 3.400 -9.701 -10.911) 14.991 4.025 ( -5.618 10.223 -0.205) 11.667 4.262 ( -6.832 5.168 4.384) 9.623 4.302 ( 6.086 8.231 0.909) 10.277 4.471 ( 4.756 -2.162 0.187) 5.228 4.811 ( -8.214 -2.956 7.624) 11.591 5.131 ( 5.125 -6.990 -2.692) 9.076 6.373 ( 3.619 0.946 -4.283) 5.686 6.597 ( -0.567 -5.072 0.493) 5.128 7.813 ( -1.806 0.875 2.268) 3.029 8.729 ( -1.067 4.728 -1.345) 5.030 9.088 ( -5.352 2.716 5.511) 8.148 9.537 ( 7.828 -10.717 15.283) 20.241 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -10.005 5.935 -5.633) 12.925 2.595 ( -2.271 7.466 -8.411) 11.474 2.924 ( 1.633 -7.796 -9.341) 12.276 3.949 ( -14.277 9.719 1.048) 17.303 4.227 ( -0.493 3.493 2.344) 4.235 4.391 ( -4.312 2.157 0.367) 4.835 4.540 ( 3.266 -3.999 1.851) 5.485 4.694 ( -1.504 4.775 5.237) 7.245 5.179 ( 7.630 -6.378 -0.644) 9.965 6.388 ( -0.874 -2.680 -3.365) 4.390 6.620 ( 7.237 -2.412 -0.916) 7.683 7.810 ( -0.127 2.005 2.266) 3.028 8.728 ( -3.592 3.235 -1.783) 5.153 9.083 ( -0.340 6.249 6.429) 8.972 9.540 ( 5.733 -12.257 14.894) 20.123 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( -11.156 4.700 -6.764) 13.867 2.565 ( -8.169 2.725 -1.042) 8.674 2.908 ( 2.802 -0.806 -11.665) 12.024 3.787 ( -15.186 9.398 -0.968) 17.885 4.217 ( -4.194 -5.287 2.853) 7.326 4.327 ( -0.059 3.060 0.437) 3.092 4.496 ( -1.650 -4.296 6.575) 8.025 4.807 ( 3.196 8.693 1.416) 9.369 5.233 ( 5.006 -5.564 -3.032) 8.076 6.368 ( 3.032 -2.528 -1.981) 4.417 6.718 ( 6.277 -2.716 -1.200) 6.944 7.845 ( 1.732 1.995 1.043) 2.841 8.686 ( -3.456 1.089 -1.833) 4.061 9.174 ( 1.322 8.757 6.290) 10.863 9.498 ( 3.294 -11.386 12.846) 17.479 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 6.659 6.537 -13.761) 16.626 2.686 ( -0.235 6.477 5.556) 8.537 2.836 ( -0.436 -6.574 -16.626) 17.884 4.108 ( 9.598 9.006 -0.680) 13.179 4.260 ( 3.246 4.168 -0.675) 5.326 4.396 ( 3.142 4.131 2.362) 5.702 4.432 ( -6.960 1.533 4.133) 8.238 4.831 ( 3.670 -5.612 6.200) 9.132 5.064 ( -7.552 -5.979 -1.856) 9.810 6.352 ( 0.816 2.653 -2.525) 3.752 6.588 ( -4.226 -5.679 -0.723) 7.115 7.832 ( -0.344 -0.812 1.860) 2.058 8.761 ( 2.259 3.807 -1.245) 4.599 9.200 ( -0.672 -1.284 8.490) 8.613 9.363 ( -2.374 -4.064 14.168) 14.929 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -5.525 4.522 -19.929) 21.169 2.685 ( -0.092 6.577 2.550) 7.055 2.802 ( 3.099 -7.751 -9.193) 12.417 4.222 ( -4.195 9.783 -1.026) 10.694 4.296 ( -6.491 -0.923 3.358) 7.366 4.415 ( 6.993 -2.464 -1.168) 7.506 4.479 ( -1.278 4.873 0.793) 5.100 4.785 ( -5.310 2.406 6.813) 8.966 4.969 ( 7.237 -8.869 1.443) 11.537 6.404 ( -1.006 2.040 -2.415) 3.318 6.500 ( 2.726 -4.243 -0.848) 5.114 7.823 ( -0.183 0.255 2.348) 2.368 8.807 ( -1.531 2.606 -1.499) 3.374 9.167 ( -3.127 5.473 10.451) 12.205 9.335 ( 5.357 -9.337 13.872) 17.559 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.000 0.000 14.112) 14.112 1.569 ( 0.000 0.000 14.112) 14.112 2.424 ( 0.000 -0.000 -11.899) 11.899 2.424 ( -0.000 0.000 -11.899) 11.899 2.952 ( 0.000 0.000 28.155) 28.155 3.921 ( 0.000 0.000 -18.519) 18.519 4.854 ( 0.000 0.000 2.870) 2.870 4.854 ( 0.000 0.000 2.870) 2.870 6.651 ( 0.000 -0.000 -0.632) 0.632 7.944 ( 0.000 0.000 12.822) 12.822 7.988 ( 0.000 -0.000 -0.206) 0.206 7.988 ( 0.000 0.000 -0.206) 0.206 8.209 ( -0.000 0.000 -7.563) 7.563 8.581 ( 0.000 -0.000 0.410) 0.410 8.581 ( 0.000 0.000 0.410) 0.410 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 7.269 4.197 20.531) 22.181 1.678 ( 5.546 3.202 7.046) 9.521 2.407 ( -0.467 -0.270 -11.053) 11.066 2.471 ( 4.657 2.689 -11.332) 12.544 3.089 ( 11.100 6.409 24.280) 27.455 3.958 ( 3.297 1.904 -17.431) 17.842 4.809 ( -3.537 -2.042 3.437) 5.338 4.895 ( 3.172 1.831 1.390) 3.918 6.434 ( -16.508 -9.531 0.061) 19.062 7.775 ( -12.925 -7.462 7.843) 16.860 7.986 ( -0.390 -0.225 -0.515) 0.684 8.026 ( -11.527 -6.655 -2.292) 13.507 8.197 ( 13.722 7.922 -0.631) 15.857 8.577 ( 0.133 0.077 1.342) 1.351 8.802 ( 14.422 8.327 -1.260) 16.701 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 5.376 3.104 1.895) 6.490 1.820 ( 8.910 5.144 21.837) 24.139 2.458 ( 5.995 3.461 -14.378) 15.958 2.630 ( 9.396 5.425 -10.082) 14.811 3.403 ( 16.133 9.314 20.215) 27.490 4.071 ( 6.948 4.012 -14.584) 16.645 4.703 ( -5.789 -3.342 4.124) 7.854 4.978 ( 3.743 2.161 -1.579) 4.602 6.013 ( -20.127 -11.620 -0.677) 23.251 7.443 ( -15.534 -8.969 3.681) 18.311 7.691 ( -17.706 -10.222 2.329) 20.577 7.968 ( -1.220 -0.704 -0.763) 1.602 8.529 ( 14.040 8.106 -1.708) 16.302 8.584 ( 0.399 0.231 1.694) 1.755 9.139 ( 15.293 8.829 -0.411) 17.663 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 4.424 2.554 0.482) 5.132 1.967 ( 4.497 2.596 11.436) 12.560 2.677 ( 12.487 7.209 -13.389) 19.677 2.880 ( 12.622 7.287 -9.715) 17.516 3.772 ( 16.062 9.274 16.325) 24.709 4.269 ( 10.690 6.172 -10.464) 16.183 4.561 ( -6.731 -3.886 5.317) 9.417 5.038 ( 1.057 0.611 -5.171) 5.313 5.557 ( -20.211 -11.669 -1.403) 23.380 7.120 ( -12.774 -7.375 3.197) 15.092 7.264 ( -19.742 -11.398 3.798) 23.110 7.931 ( -2.137 -1.234 -0.687) 2.562 8.589 ( -0.046 -0.026 1.259) 1.260 8.785 ( 8.605 4.968 -2.326) 10.204 9.477 ( 14.724 8.501 1.855) 17.103 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 3.164 1.827 1.476) 3.941 2.050 ( 3.302 1.907 -0.726) 3.882 2.959 ( 11.895 6.868 -11.177) 17.708 3.178 ( 13.662 7.888 -9.890) 18.619 4.076 ( 9.994 5.770 10.961) 15.916 4.409 ( -6.675 -3.854 6.897) 10.343 4.536 ( 12.568 7.256 -6.654) 15.965 4.952 ( -12.461 -7.195 -9.348) 17.159 5.199 ( -6.943 -4.008 2.319) 8.345 6.823 ( -16.902 -9.758 4.461) 20.020 6.913 ( -7.633 -4.407 3.430) 9.457 7.876 ( -2.662 -1.537 -0.165) 3.079 8.579 ( -0.860 -0.497 0.284) 1.033 8.915 ( 3.231 1.865 -2.886) 4.716 9.786 ( 12.629 7.291 4.157) 15.164 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 1.957 1.130 2.815) 3.610 2.112 ( 1.983 1.145 -8.294) 8.604 3.189 ( 8.454 4.881 -9.991) 13.968 3.470 ( 11.879 6.858 -9.103) 16.462 4.183 ( -0.521 -0.301 7.261) 7.286 4.269 ( -5.653 -3.264 7.649) 10.056 4.571 ( -14.581 -8.418 -8.437) 18.833 4.828 ( 10.380 5.993 -3.108) 12.382 5.188 ( 2.453 1.416 2.861) 4.026 6.496 ( -11.127 -6.424 3.885) 13.423 6.813 ( -2.240 -1.293 3.167) 4.089 7.817 ( -2.461 -1.421 0.714) 2.930 8.553 ( -1.379 -0.796 -0.732) 1.752 8.944 ( -0.313 -0.181 -3.182) 3.202 10.031 ( 9.138 5.276 5.796) 12.039 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 1.005 0.580 3.402) 3.595 2.125 ( -0.903 -0.521 -11.512) 11.559 3.325 ( 3.207 1.852 -7.070) 7.981 3.674 ( 5.250 3.031 -3.489) 6.994 4.087 ( -5.829 -3.366 4.162) 7.914 4.178 ( -1.623 -0.937 3.352) 3.840 4.343 ( -5.354 -3.091 -3.153) 6.940 5.024 ( 5.727 3.307 0.040) 6.614 5.228 ( 0.772 0.446 1.166) 1.467 6.356 ( -1.513 -0.874 0.997) 2.012 6.785 ( -0.608 -0.351 2.257) 2.364 7.771 ( -1.525 -0.880 1.646) 2.410 8.523 ( -1.126 -0.650 -1.324) 1.856 8.919 ( -1.432 -0.827 -3.007) 3.431 10.188 ( 4.847 2.798 6.651) 8.692 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -1.587 -0.916 -10.469) 10.628 2.100 ( -0.026 -0.015 3.422) 3.422 3.314 ( -4.001 -2.310 0.283) 4.629 3.674 ( -4.575 -2.642 6.650) 8.493 4.032 ( 1.834 1.059 -0.305) 2.140 4.218 ( 4.482 2.588 -6.176) 8.058 4.285 ( -0.661 -0.382 -0.271) 0.810 5.012 ( -5.740 -3.314 10.510) 12.426 5.293 ( 4.722 2.727 -6.970) 8.849 6.374 ( 1.644 0.949 -2.731) 3.326 6.788 ( 1.053 0.608 0.543) 1.332 7.752 ( -0.121 -0.070 2.203) 2.208 8.508 ( -0.129 -0.074 -1.324) 1.332 8.896 ( -0.423 -0.244 -2.279) 2.331 10.245 ( 0.188 0.108 6.658) 6.662 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -0.401 -0.232 -7.120) 7.135 2.081 ( -1.760 -1.016 4.039) 4.521 3.178 ( -7.403 -4.274 6.185) 10.551 3.515 ( -9.013 -5.204 8.999) 13.759 4.154 ( 8.108 4.681 -2.329) 9.647 4.297 ( 1.755 1.013 1.433) 2.482 4.333 ( 5.221 3.014 -8.826) 10.688 4.849 ( -8.195 -4.731 10.497) 14.132 5.366 ( 0.761 0.439 -6.130) 6.193 6.421 ( 3.661 2.114 -4.295) 6.027 6.829 ( 2.270 1.310 -2.034) 3.317 7.766 ( 1.329 0.768 2.097) 2.599 8.519 ( 1.084 0.626 -0.972) 1.585 8.904 ( 0.966 0.558 -1.489) 1.861 10.196 ( -4.526 -2.613 5.839) 7.837 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -4.289 -2.476 6.493) 8.167 2.062 ( -0.280 -0.162 -4.204) 4.217 3.002 ( -8.346 -4.819 6.785) 11.786 3.290 ( -10.789 -6.229 6.573) 14.085 4.282 ( 0.883 0.510 -1.520) 1.830 4.417 ( 7.740 4.469 5.139) 10.310 4.442 ( 4.585 2.647 -7.573) 9.240 4.668 ( -5.652 -3.263 8.219) 10.496 5.327 ( -3.208 -1.852 -6.550) 7.525 6.580 ( 10.720 6.189 -3.029) 12.744 6.883 ( 2.841 1.640 -3.584) 4.859 7.809 ( 2.360 1.363 1.442) 3.083 8.553 ( 1.785 1.030 -0.719) 2.183 8.926 ( 0.584 0.337 -1.394) 1.549 10.044 ( -9.027 -5.212 4.426) 11.324 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -6.690 -3.863 11.032) 13.468 2.065 ( 0.899 0.519 -0.771) 1.293 2.797 ( -10.194 -5.885 1.886) 11.921 3.044 ( -10.964 -6.330 2.107) 12.834 4.170 ( -12.268 -7.083 4.023) 14.726 4.371 ( -5.867 -3.387 5.192) 8.536 4.542 ( 4.436 2.561 -4.961) 7.130 4.806 ( 10.936 6.314 4.459) 13.392 5.301 ( 3.252 1.878 -6.041) 7.113 6.881 ( 15.185 8.767 -0.572) 17.543 6.985 ( 7.353 4.245 -3.184) 9.068 7.866 ( 2.632 1.520 0.676) 3.113 8.592 ( 1.538 0.888 -0.813) 1.953 8.910 ( -2.368 -1.367 -2.254) 3.544 9.797 ( -12.994 -7.502 2.908) 15.284 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -7.310 -4.220 16.344) 18.395 2.106 ( 2.401 1.386 6.610) 7.168 2.538 ( -12.850 -7.419 -8.369) 17.035 2.810 ( -9.763 -5.637 -2.847) 11.627 3.815 ( -17.622 -10.174 12.524) 23.894 4.228 ( -7.262 -4.193 -6.224) 10.443 4.643 ( 4.640 2.679 -2.120) 5.762 4.940 ( 1.309 0.756 3.268) 3.601 5.543 ( 17.139 9.895 0.029) 19.790 7.157 ( 11.572 6.681 -0.611) 13.377 7.302 ( 18.334 10.585 0.817) 21.186 7.921 ( 2.157 1.245 0.178) 2.497 8.616 ( 0.543 0.313 -1.075) 1.245 8.803 ( -7.521 -4.342 -3.817) 9.486 9.472 ( -15.706 -9.068 1.981) 18.243 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -4.922 -2.842 19.925) 20.720 2.077 ( -9.716 -5.610 18.884) 21.966 2.316 ( -2.014 -1.163 -21.579) 21.704 2.615 ( -7.557 -4.363 -7.212) 11.321 3.423 ( -16.786 -9.691 17.886) 26.375 4.068 ( -6.433 -3.714 -13.363) 15.289 4.746 ( 4.318 2.493 0.277) 4.993 4.924 ( -1.942 -1.121 3.002) 3.747 5.980 ( 20.797 12.007 2.414) 24.135 7.452 ( 14.400 8.314 2.582) 16.827 7.706 ( 16.919 9.768 1.341) 19.583 7.960 ( 1.319 0.761 0.009) 1.523 8.564 ( -13.886 -8.017 -4.824) 16.744 8.616 ( -0.500 -0.288 -1.089) 1.232 9.114 ( -15.859 -9.156 1.674) 18.389 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -0.299 -0.173 19.295) 19.298 1.774 ( -13.370 -7.719 9.894) 18.337 2.371 ( 3.724 2.150 -11.295) 12.086 2.479 ( -4.458 -2.574 -10.428) 11.629 3.095 ( -11.704 -6.758 23.495) 27.105 3.958 ( -3.309 -1.910 -17.263) 17.680 4.826 ( 2.641 1.525 1.928) 3.608 4.875 ( -1.975 -1.140 3.087) 3.838 6.425 ( 17.491 10.098 0.967) 20.220 7.770 ( 12.904 7.450 7.987) 16.906 7.981 ( 0.593 0.342 -0.041) 0.686 8.027 ( 10.995 6.348 -2.143) 12.875 8.219 ( -14.693 -8.483 -2.490) 17.148 8.598 ( -0.907 -0.524 -0.561) 1.188 8.780 ( -13.662 -7.888 0.603) 15.787 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 8.277 1.560 17.408) 19.338 1.932 ( -0.035 15.673 12.214) 19.870 2.368 ( 4.565 -1.971 -14.843) 15.653 2.579 ( 4.788 7.632 -9.247) 12.910 3.317 ( 8.341 15.963 20.184) 27.051 4.032 ( 3.329 5.693 -15.019) 16.404 4.755 ( -3.866 -3.550 2.621) 5.867 4.932 ( 3.334 1.823 0.823) 3.888 6.118 ( -10.620 -20.863 1.023) 23.433 7.532 ( -9.016 -15.373 4.025) 18.271 7.798 ( -9.673 -15.848 1.345) 18.616 7.978 ( 0.016 -0.747 -0.621) 0.971 8.441 ( 5.565 12.443 -2.598) 13.877 8.630 ( 1.727 6.343 0.192) 6.577 9.018 ( 9.130 13.037 0.155) 15.917 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 8.197 0.457 9.230) 12.353 2.051 ( -1.175 11.094 11.489) 16.014 2.517 ( 11.739 3.876 -15.462) 19.796 2.783 ( 9.176 9.751 -8.634) 15.932 3.648 ( 12.170 15.106 17.092) 25.854 4.179 ( 6.923 6.640 -10.698) 14.369 4.640 ( -5.826 -2.971 3.328) 7.338 5.000 ( 3.195 -0.016 -2.846) 4.279 5.711 ( -14.700 -18.249 -0.577) 23.440 7.223 ( -10.670 -12.415 2.378) 16.542 7.426 ( -15.124 -16.465 3.063) 22.566 7.960 ( -1.556 -0.425 -1.021) 1.909 8.554 ( 2.434 0.344 -0.150) 2.463 8.804 ( 3.330 14.857 -0.936) 15.254 9.307 ( 13.008 8.023 0.947) 15.312 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 6.425 -0.359 0.992) 6.511 2.126 ( -1.729 9.883 5.528) 11.455 2.785 ( 14.107 4.056 -11.504) 18.650 3.061 ( 11.565 10.986 -8.938) 18.285 3.977 ( 10.588 10.972 12.500) 19.717 4.356 ( 5.980 0.437 -0.505) 6.017 4.542 ( -2.103 3.582 -0.444) 4.177 5.015 ( -1.344 -2.866 -7.456) 8.100 5.301 ( -13.774 -13.262 0.278) 19.123 6.962 ( -9.191 -8.396 2.744) 12.748 7.009 ( -14.662 -13.933 3.617) 20.547 7.918 ( -2.903 -0.296 -0.805) 3.027 8.578 ( 0.693 -0.209 0.084) 0.728 8.955 ( -0.595 10.767 -1.472) 10.883 9.602 ( 14.788 4.147 3.001) 15.649 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 5.415 0.470 -4.449) 7.024 2.181 ( -3.011 9.239 1.999) 9.921 3.035 ( 12.319 0.738 -9.885) 15.812 3.365 ( 11.327 11.101 -9.182) 18.326 4.157 ( 2.037 0.989 8.402) 8.702 4.317 ( -2.659 -2.624 6.527) 7.521 4.710 ( 9.788 6.202 -3.295) 12.047 4.791 ( -16.627 -5.109 -9.104) 19.633 5.145 ( 2.158 -2.109 2.627) 4.001 6.622 ( -13.218 -10.491 3.888) 17.317 6.831 ( -2.971 -3.861 2.801) 5.620 7.862 ( -3.388 -0.105 -0.076) 3.391 8.576 ( -1.007 0.558 -0.486) 1.250 8.999 ( -3.402 6.059 -1.927) 7.211 9.868 ( 13.467 1.090 4.929) 14.382 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 3.136 1.460 -7.661) 8.405 2.196 ( -4.918 7.516 0.654) 9.006 3.199 ( 8.996 -4.262 -8.294) 12.957 3.629 ( 7.277 9.322 -7.150) 13.819 4.100 ( -2.675 -4.043 6.024) 7.733 4.274 ( -4.231 2.259 5.761) 7.496 4.482 ( -13.029 -1.869 -4.606) 13.945 4.930 ( 8.348 4.193 -3.945) 10.141 5.195 ( 3.130 -0.862 3.610) 4.855 6.386 ( -5.225 -4.588 2.459) 7.375 6.778 ( -0.459 -2.537 2.366) 3.499 7.809 ( -2.937 0.437 0.892) 3.100 8.559 ( -2.120 1.597 -1.070) 2.862 8.975 ( -4.211 3.153 -2.119) 5.672 10.065 ( 10.189 -1.773 6.205) 12.061 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -0.983 -0.497 -11.507) 11.560 2.183 ( -4.749 8.447 3.500) 10.303 3.246 ( 4.289 -9.302 -3.433) 10.803 3.745 ( -2.062 4.422 0.915) 4.964 4.064 ( -1.692 3.021 0.848) 3.565 4.229 ( -2.087 4.268 1.976) 5.145 4.342 ( -4.704 2.410 -3.234) 6.196 5.030 ( 0.314 -2.807 6.040) 6.667 5.226 ( 3.998 -0.466 -3.743) 5.496 6.349 ( 1.643 0.021 -0.868) 1.858 6.756 ( 1.150 -2.757 1.332) 3.271 7.776 ( -1.835 1.275 1.696) 2.805 8.542 ( -2.193 2.581 -1.269) 3.616 8.937 ( -3.164 2.640 -1.811) 4.502 10.170 ( 5.954 -4.605 6.698) 10.075 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -2.346 -1.135 -6.817) 7.298 2.195 ( -4.448 8.839 1.332) 9.984 3.176 ( -0.672 -10.258 2.808) 10.657 3.662 ( -10.127 1.172 7.094) 12.420 4.095 ( 2.322 4.371 -1.678) 5.227 4.299 ( 1.024 3.600 0.765) 3.820 4.341 ( 0.881 7.292 -7.055) 10.185 4.917 ( -6.053 -6.085 10.572) 13.617 5.316 ( 4.933 -0.548 -6.270) 7.997 6.381 ( 2.060 -0.209 -3.471) 4.042 6.776 ( 3.717 -1.688 -0.652) 4.134 7.774 ( -0.414 2.110 1.925) 2.886 8.539 ( -1.345 3.054 -1.064) 3.503 8.930 ( -1.377 3.971 -1.133) 4.353 10.173 ( 1.349 -7.365 6.352) 9.819 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -2.536 -2.807 -1.978) 4.269 2.198 ( -5.765 9.256 0.744) 10.930 3.044 ( -3.934 -8.436 5.744) 10.938 3.462 ( -13.342 -0.679 7.225) 15.188 4.219 ( 7.027 2.538 -4.028) 8.488 4.322 ( 1.338 0.781 1.642) 2.257 4.483 ( 3.633 11.218 -5.086) 12.841 4.742 ( -7.785 -5.906 9.828) 13.859 5.335 ( -0.565 -3.468 -5.811) 6.790 6.458 ( 7.771 1.630 -3.452) 8.658 6.829 ( 3.870 -1.099 -2.680) 4.834 7.802 ( 0.936 2.740 1.461) 3.243 8.555 ( -0.173 2.586 -0.761) 2.702 8.962 ( -0.931 5.772 -0.727) 5.891 10.074 ( -3.252 -9.824 5.274) 11.614 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -3.508 -4.102 2.907) 6.131 2.178 ( -6.844 8.815 1.644) 11.280 2.880 ( -6.826 -7.051 3.670) 10.478 3.219 ( -14.063 -1.335 3.690) 14.600 4.264 ( -3.957 -2.260 -0.583) 4.594 4.387 ( 3.360 -2.049 1.746) 4.305 4.549 ( -5.893 0.537 5.081) 7.799 4.706 ( 8.776 8.864 0.580) 12.487 5.271 ( -0.551 -3.742 -6.759) 7.746 6.685 ( 15.164 4.384 -1.318) 15.840 6.893 ( 5.427 -0.533 -3.127) 6.286 7.854 ( 1.689 2.980 0.627) 3.482 8.578 ( 0.601 1.051 -0.702) 1.399 8.992 ( -3.289 6.870 -1.086) 7.694 9.878 ( -7.613 -11.502 3.815) 14.312 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -5.611 -2.631 9.516) 11.356 2.155 ( -4.343 6.558 4.506) 9.065 2.671 ( -10.509 -6.274 -3.834) 12.826 2.975 ( -13.472 -1.028 -1.172) 13.562 4.031 ( -16.563 -6.222 8.580) 19.664 4.316 ( -6.181 -2.132 -0.021) 6.538 4.585 ( 4.493 1.610 -2.270) 5.285 4.912 ( 4.777 4.225 1.798) 6.626 5.344 ( 12.638 2.215 -3.402) 13.274 6.996 ( 12.779 2.564 -0.498) 13.043 7.057 ( 17.442 3.290 -0.422) 17.755 7.910 ( 1.632 2.602 -0.104) 3.074 8.588 ( 0.558 -1.196 -0.927) 1.613 8.965 ( -8.278 6.501 -2.129) 10.739 9.604 ( -11.436 -11.320 2.562) 16.294 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -7.158 1.188 15.208) 16.850 2.141 ( -3.504 -0.537 14.616) 15.040 2.430 ( -11.268 -1.331 -17.510) 20.865 2.755 ( -11.757 -0.365 -5.709) 13.075 3.666 ( -19.525 -4.675 15.313) 25.250 4.169 ( -8.403 -1.554 -9.372) 12.683 4.676 ( 5.136 0.128 0.269) 5.145 4.955 ( -1.094 1.407 0.861) 1.980 5.694 ( 22.124 4.954 0.980) 22.693 7.238 ( 15.509 1.547 0.838) 15.608 7.441 ( 21.416 3.380 1.942) 21.768 7.954 ( 1.094 1.619 -0.504) 2.019 8.566 ( -1.041 -3.155 -1.353) 3.587 8.826 ( -13.858 3.211 -2.794) 14.497 9.296 ( -14.095 -6.793 1.772) 15.747 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 4.467 2.758 5.245) 7.421 2.227 ( 2.517 7.395 9.215) 12.081 2.626 ( 8.387 6.903 -11.293) 15.669 2.993 ( 9.676 11.709 -5.605) 16.191 3.953 ( 7.279 15.551 11.467) 20.647 4.300 ( 3.768 4.953 -1.354) 6.369 4.592 ( -2.550 -2.035 -0.418) 3.289 4.978 ( 1.994 -2.272 -3.398) 4.548 5.363 ( -10.141 -15.921 -1.235) 18.917 7.004 ( -6.730 -9.600 0.557) 11.737 7.083 ( -11.880 -18.149 2.380) 21.822 7.943 ( -0.522 -1.433 -1.047) 1.849 8.569 ( 0.273 1.011 -0.565) 1.190 9.062 ( 5.025 10.258 -1.069) 11.472 9.456 ( 4.962 8.084 2.507) 9.811 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 5.246 2.035 -3.360) 6.554 2.337 ( -1.273 11.661 6.221) 13.278 2.828 ( 11.063 0.123 -8.448) 13.920 3.290 ( 11.387 12.419 -6.565) 18.083 4.156 ( 2.091 6.249 7.438) 9.937 4.328 ( -1.239 -0.894 5.347) 5.561 4.617 ( 5.053 0.871 -1.317) 5.293 4.966 ( -3.792 -0.546 -9.772) 10.496 5.098 ( -4.448 -6.673 2.298) 8.342 6.719 ( -12.070 -14.142 2.621) 18.777 6.844 ( -3.906 -5.041 1.116) 6.474 7.909 ( -2.116 -0.838 -0.875) 2.438 8.587 ( 0.526 1.106 -0.539) 1.338 9.162 ( -4.514 9.861 -0.039) 10.845 9.639 ( 11.919 0.073 3.920) 12.547 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 5.098 2.560 -8.424) 10.174 2.395 ( -5.761 12.388 4.097) 14.263 2.979 ( 10.129 -6.449 -7.108) 13.954 3.595 ( 9.853 12.397 -7.188) 17.391 4.134 ( -4.013 -0.403 7.439) 8.462 4.333 ( -0.387 2.175 2.203) 3.119 4.614 ( -4.359 -6.325 0.098) 7.682 4.912 ( -1.569 7.250 -9.260) 11.864 5.108 ( 5.350 -1.835 5.069) 7.595 6.436 ( -7.739 -8.187 2.311) 11.500 6.762 ( -1.496 -3.502 1.423) 4.065 7.863 ( -2.673 0.055 -0.112) 2.676 8.604 ( -0.534 2.311 -0.844) 2.518 9.131 ( -8.081 7.225 0.234) 10.843 9.832 ( 12.931 -4.547 5.341) 14.711 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 1.587 1.877 -11.147) 11.415 2.394 ( -7.518 11.737 3.213) 14.304 3.041 ( 7.359 -10.592 -4.675) 13.719 3.818 ( 2.138 9.958 -4.024) 10.951 4.113 ( 0.114 5.165 2.590) 5.779 4.330 ( -3.502 3.395 4.455) 6.606 4.459 ( -6.778 -1.106 -2.146) 7.196 4.980 ( 2.345 0.808 -2.611) 3.601 5.152 ( 2.947 -3.474 2.870) 5.384 6.326 ( -0.004 -1.485 0.654) 1.622 6.710 ( -0.229 -4.574 1.126) 4.716 7.826 ( -2.266 1.172 0.798) 2.673 8.614 ( -1.928 3.937 -1.039) 4.505 9.060 ( -6.992 5.506 0.283) 8.905 9.969 ( 10.280 -7.834 6.281) 14.370 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -2.698 0.913 -9.886) 10.288 2.392 ( -6.182 11.671 2.222) 13.393 3.031 ( 4.196 -11.151 -1.107) 11.966 3.847 ( -7.175 6.066 2.159) 9.640 4.167 ( -3.793 6.012 0.607) 7.134 4.327 ( 1.120 5.515 1.887) 5.935 4.409 ( -1.582 3.844 -5.040) 6.533 4.938 ( -3.715 -5.604 8.327) 10.703 5.203 ( 6.419 -2.115 -4.811) 8.296 6.349 ( 1.545 -0.183 -1.784) 2.368 6.684 ( 3.220 -4.295 0.304) 5.376 7.812 ( -1.336 2.087 1.333) 2.814 8.615 ( -2.854 4.613 -0.947) 5.507 9.024 ( -3.804 6.400 0.471) 7.460 10.019 ( 6.257 -10.682 6.505) 13.985 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -4.280 0.179 -6.150) 7.494 2.406 ( -6.001 11.934 1.387) 13.430 2.972 ( 1.155 -9.960 1.799) 10.187 3.708 ( -13.968 3.303 5.190) 15.263 4.183 ( 1.048 4.695 -2.817) 5.575 4.341 ( -2.414 0.445 1.784) 3.035 4.513 ( 4.509 8.081 -5.704) 10.870 4.808 ( -5.640 -3.488 9.853) 11.877 5.272 ( 3.785 -3.844 -4.818) 7.233 6.367 ( 3.058 -1.189 -2.619) 4.198 6.733 ( 5.448 -2.385 -1.265) 6.080 7.823 ( -0.053 2.559 1.136) 2.800 8.609 ( -2.575 3.564 -0.697) 4.452 9.057 ( -1.549 9.223 0.691) 9.378 9.972 ( 1.868 -12.972 5.966) 14.400 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -5.156 -0.937 -3.306) 6.196 2.408 ( -7.907 11.464 2.354) 14.123 2.880 ( -1.678 -8.089 2.026) 8.506 3.478 ( -15.922 2.153 3.146) 16.372 4.269 ( 2.453 2.113 -3.652) 4.881 4.310 ( 1.332 -1.826 2.357) 3.266 4.616 ( -0.407 -2.754 3.608) 4.557 4.735 ( -1.641 10.351 2.424) 10.757 5.239 ( -1.106 -6.259 -5.522) 8.419 6.480 ( 11.295 0.548 -1.361) 11.390 6.797 ( 4.659 -1.891 -1.997) 5.410 7.858 ( 1.191 2.525 0.332) 2.811 8.599 ( -1.587 1.712 -0.554) 2.400 9.130 ( -2.256 11.128 0.538) 11.367 9.835 ( -2.352 -13.831 4.864) 14.849 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -4.681 -0.248 0.089) 4.688 2.348 ( -9.539 6.587 5.425) 12.799 2.761 ( -5.699 -3.522 -3.047) 7.360 3.230 ( -15.895 2.206 -1.314) 16.101 4.205 ( -8.286 -3.344 3.707) 9.674 4.350 ( 0.881 -1.668 3.582) 4.049 4.561 ( -0.887 1.726 1.990) 2.780 4.885 ( 4.607 8.091 -1.458) 9.424 5.184 ( 4.389 -5.255 -5.601) 8.846 6.740 ( 17.907 1.129 0.846) 17.963 6.869 ( 6.714 -1.603 -1.312) 7.026 7.905 ( 1.726 1.769 -0.546) 2.531 8.587 ( -0.972 0.096 -0.600) 1.146 9.166 ( -6.032 8.773 -0.221) 10.649 9.640 ( -6.082 -10.633 3.669) 12.787 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 4.412 4.403 -5.972) 8.632 2.555 ( 4.244 9.814 5.997) 12.260 2.792 ( 2.225 -3.182 -5.056) 6.375 3.536 ( 11.434 12.843 -2.793) 17.421 4.219 ( -4.380 2.297 5.951) 7.738 4.330 ( 1.353 -0.942 -2.315) 2.842 4.587 ( -0.027 -1.458 3.563) 3.850 4.928 ( 6.673 -4.162 -2.005) 8.116 5.101 ( -5.380 5.131 -2.800) 7.944 6.475 ( -7.380 -10.373 0.815) 12.757 6.767 ( -3.119 -3.402 -0.308) 4.625 7.886 ( -0.629 -1.398 -0.414) 1.588 8.618 ( 1.324 1.953 -0.572) 2.428 9.296 ( 1.317 2.704 1.223) 3.247 9.642 ( 0.917 1.529 4.867) 5.183 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 3.816 4.441 -9.307) 10.996 2.623 ( -7.130 8.626 1.579) 11.302 2.823 ( 8.129 -6.915 -2.275) 10.912 3.840 ( 8.872 12.739 -4.151) 16.070 4.182 ( -2.849 4.713 4.512) 7.120 4.364 ( 2.597 1.123 -1.705) 3.304 4.524 ( -4.460 -3.013 2.940) 6.133 4.985 ( 2.220 -0.279 -6.858) 7.213 5.080 ( -0.993 -0.950 5.728) 5.891 6.324 ( -2.264 -2.936 0.579) 3.752 6.684 ( -2.295 -4.817 0.196) 5.339 7.863 ( -1.158 -0.035 0.251) 1.185 8.664 ( 0.696 3.713 -0.739) 3.849 9.263 ( -8.493 5.903 2.274) 10.590 9.711 ( 9.362 -7.237 5.617) 13.098 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( -0.797 4.165 -10.424) 11.254 2.563 ( -3.845 1.773 -1.970) 4.670 2.884 ( 3.211 -1.882 1.310) 3.946 4.010 ( -2.651 9.833 -1.387) 10.278 4.259 ( 3.648 8.461 -0.784) 9.247 4.383 ( -5.279 0.327 4.209) 6.760 4.439 ( 0.524 0.402 -2.055) 2.158 4.962 ( -4.444 -2.385 2.356) 5.567 5.072 ( 5.312 -4.460 -0.193) 6.939 6.327 ( 1.694 1.434 -0.426) 2.260 6.604 ( -0.062 -6.114 0.193) 6.118 7.849 ( -1.056 1.045 0.909) 1.742 8.703 ( -1.397 4.870 -0.820) 5.132 9.183 ( -7.210 7.132 2.659) 10.484 9.778 ( 8.789 -11.321 6.130) 15.588 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( -4.951 2.878 -8.805) 10.504 2.560 ( 0.386 3.603 -2.264) 4.272 2.880 ( -1.158 -2.784 2.165) 3.712 3.974 ( -11.317 6.728 1.549) 13.257 4.253 ( -4.176 2.298 0.297) 4.776 4.404 ( -3.551 1.544 1.059) 4.014 4.478 ( 5.707 2.546 -4.570) 7.742 4.866 ( -3.516 -0.304 7.807) 8.567 5.141 ( 6.728 -4.269 -3.152) 8.569 6.339 ( -0.904 -0.843 -1.365) 1.841 6.608 ( 5.948 -3.099 -0.310) 6.714 7.848 ( -0.497 1.444 1.013) 1.833 8.701 ( -3.736 3.627 -0.652) 5.248 9.185 ( -2.489 9.952 2.570) 10.576 9.778 ( 5.418 -13.366 6.148) 15.678 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -6.300 1.237 -7.167) 9.622 2.625 ( -2.411 10.395 -0.001) 10.671 2.799 ( -0.957 -8.234 1.120) 8.364 3.781 ( -16.324 3.967 0.984) 16.828 4.259 ( 0.902 0.643 -0.883) 1.417 4.316 ( -3.973 -0.474 0.796) 4.079 4.568 ( 3.270 -1.571 -0.089) 3.629 4.859 ( -1.759 7.486 4.091) 8.710 5.174 ( 2.182 -6.018 -2.960) 7.053 6.342 ( 4.195 -1.211 -0.863) 4.451 6.694 ( 5.837 -1.418 -0.856) 6.067 7.861 ( 0.545 1.161 0.422) 1.350 8.660 ( -3.612 1.538 -0.513) 3.959 9.265 ( -0.895 10.276 2.146) 10.535 9.710 ( 1.658 -11.825 5.630) 13.201 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 3.975 5.483 -9.124) 11.362 2.568 ( -4.365 -8.268 -6.916) 11.629 2.878 ( 3.684 6.760 5.776) 9.624 4.077 ( 8.771 11.087 -1.291) 14.195 4.255 ( 0.035 1.633 0.039) 1.634 4.416 ( 3.888 5.141 0.087) 6.446 4.474 ( -5.148 -3.237 0.448) 6.097 4.936 ( 5.299 -3.225 2.582) 6.719 5.047 ( -7.354 -2.736 0.193) 7.849 6.324 ( 0.943 2.506 -0.403) 2.708 6.576 ( -3.698 -6.108 -0.317) 7.148 7.863 ( 0.078 0.048 0.850) 0.855 8.739 ( 2.221 3.643 -0.644) 4.315 9.337 ( 0.530 1.314 3.617) 3.885 9.589 ( -2.291 -4.228 5.828) 7.556 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -3.984 6.338 -9.372) 11.994 2.462 ( 4.450 -7.719 -7.664) 11.753 2.949 ( -2.121 3.804 5.931) 7.358 4.196 ( -5.426 9.127 -0.868) 10.653 4.329 ( -4.634 -4.660 0.638) 6.603 4.365 ( 7.345 1.028 -2.209) 7.738 4.491 ( -1.940 3.276 0.222) 3.814 4.922 ( -3.510 -0.390 4.549) 5.759 4.990 ( 5.413 -3.856 0.020) 6.646 6.375 ( -1.577 3.064 -0.535) 3.487 6.489 ( 2.906 -5.054 -0.213) 5.834 7.864 ( -0.257 0.420 1.111) 1.215 8.781 ( -1.471 2.480 -0.751) 2.980 9.335 ( -4.763 8.405 4.395) 10.614 9.556 ( 6.128 -10.721 5.698) 13.600 =================== 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 3/20580 10.0 610.339 610.339 795.041 -0.000 -0.000 -0.000 3/20580 20.0 150.467 150.467 225.973 -0.000 -0.000 -0.000 3/20580 30.0 47.929 47.929 71.831 -0.000 -0.000 -0.000 3/20580 40.0 22.970 22.970 33.602 -0.000 -0.000 -0.000 3/20580 50.0 14.336 14.336 20.501 -0.000 -0.000 -0.000 3/20580 60.0 10.336 10.336 14.496 -0.000 -0.000 0.000 3/20580 70.0 8.100 8.100 11.174 -0.000 -0.000 0.000 3/20580 80.0 6.689 6.689 9.097 -0.000 -0.000 0.000 3/20580 90.0 5.720 5.720 7.687 -0.000 -0.000 0.000 3/20580 100.0 5.015 5.015 6.670 -0.000 -0.000 0.000 3/20580 110.0 4.477 4.477 5.902 -0.000 -0.000 0.000 3/20580 120.0 4.052 4.052 5.301 -0.000 -0.000 0.000 3/20580 130.0 3.708 3.708 4.819 -0.000 -0.000 0.000 3/20580 140.0 3.421 3.421 4.422 -0.000 -0.000 0.000 3/20580 150.0 3.179 3.179 4.089 -0.000 -0.000 0.000 3/20580 160.0 2.971 2.971 3.805 -0.000 -0.000 0.000 3/20580 170.0 2.790 2.790 3.560 -0.000 -0.000 0.000 3/20580 180.0 2.631 2.631 3.347 -0.000 -0.000 0.000 3/20580 190.0 2.490 2.490 3.158 -0.000 -0.000 0.000 3/20580 200.0 2.364 2.364 2.991 -0.000 -0.000 0.000 3/20580 210.0 2.251 2.251 2.841 -0.000 -0.000 0.000 3/20580 220.0 2.148 2.148 2.706 -0.000 -0.000 0.000 3/20580 230.0 2.055 2.055 2.584 -0.000 -0.000 0.000 3/20580 240.0 1.969 1.969 2.473 -0.000 -0.000 0.000 3/20580 250.0 1.891 1.891 2.371 -0.000 -0.000 0.000 3/20580 260.0 1.819 1.819 2.277 -0.000 -0.000 0.000 3/20580 270.0 1.752 1.752 2.191 -0.000 -0.000 0.000 3/20580 280.0 1.690 1.690 2.111 -0.000 -0.000 0.000 3/20580 290.0 1.632 1.632 2.037 -0.000 -0.000 0.000 3/20580 300.0 1.578 1.578 1.968 -0.000 -0.000 0.000 3/20580 310.0 1.528 1.528 1.903 -0.000 -0.000 0.000 3/20580 320.0 1.480 1.480 1.843 -0.000 -0.000 0.000 3/20580 330.0 1.436 1.436 1.787 -0.000 -0.000 0.000 3/20580 340.0 1.394 1.394 1.733 -0.000 -0.000 0.000 3/20580 350.0 1.355 1.355 1.684 -0.000 -0.000 0.000 3/20580 360.0 1.318 1.318 1.636 -0.000 -0.000 0.000 3/20580 370.0 1.282 1.282 1.592 -0.000 -0.000 0.000 3/20580 380.0 1.249 1.249 1.550 -0.000 -0.000 0.000 3/20580 390.0 1.217 1.217 1.510 -0.000 -0.000 0.000 3/20580 400.0 1.187 1.187 1.472 -0.000 -0.000 0.000 3/20580 410.0 1.159 1.159 1.436 -0.000 -0.000 0.000 3/20580 420.0 1.131 1.131 1.401 -0.000 -0.000 0.000 3/20580 430.0 1.105 1.105 1.369 -0.000 -0.000 0.000 3/20580 440.0 1.080 1.080 1.337 -0.000 -0.000 0.000 3/20580 450.0 1.057 1.057 1.308 -0.000 -0.000 0.000 3/20580 460.0 1.034 1.034 1.279 -0.000 -0.000 0.000 3/20580 470.0 1.012 1.012 1.252 -0.000 -0.000 0.000 3/20580 480.0 0.991 0.991 1.226 -0.000 -0.000 0.000 3/20580 490.0 0.971 0.971 1.201 -0.000 -0.000 0.000 3/20580 500.0 0.952 0.952 1.177 -0.000 -0.000 0.000 3/20580 510.0 0.934 0.934 1.154 -0.000 -0.000 0.000 3/20580 520.0 0.916 0.916 1.131 -0.000 -0.000 0.000 3/20580 530.0 0.899 0.899 1.110 -0.000 -0.000 0.000 3/20580 540.0 0.882 0.882 1.090 -0.000 -0.000 0.000 3/20580 550.0 0.866 0.866 1.070 -0.000 -0.000 0.000 3/20580 560.0 0.851 0.851 1.051 -0.000 -0.000 0.000 3/20580 570.0 0.836 0.836 1.032 -0.000 -0.000 0.000 3/20580 580.0 0.822 0.822 1.014 -0.000 -0.000 0.000 3/20580 590.0 0.808 0.808 0.997 -0.000 -0.000 0.000 3/20580 600.0 0.795 0.795 0.981 -0.000 -0.000 0.000 3/20580 610.0 0.782 0.782 0.965 -0.000 -0.000 0.000 3/20580 620.0 0.769 0.769 0.949 -0.000 -0.000 0.000 3/20580 630.0 0.757 0.757 0.934 -0.000 -0.000 0.000 3/20580 640.0 0.746 0.746 0.919 -0.000 -0.000 0.000 3/20580 650.0 0.734 0.734 0.905 -0.000 -0.000 0.000 3/20580 660.0 0.723 0.723 0.892 -0.000 -0.000 0.000 3/20580 670.0 0.713 0.713 0.878 -0.000 -0.000 0.000 3/20580 680.0 0.702 0.702 0.865 -0.000 -0.000 0.000 3/20580 690.0 0.692 0.692 0.853 -0.000 -0.000 0.000 3/20580 700.0 0.682 0.682 0.841 -0.000 -0.000 0.000 3/20580 710.0 0.673 0.673 0.829 -0.000 -0.000 0.000 3/20580 720.0 0.663 0.663 0.817 -0.000 -0.000 0.000 3/20580 730.0 0.654 0.654 0.806 -0.000 -0.000 0.000 3/20580 740.0 0.646 0.646 0.795 -0.000 -0.000 0.000 3/20580 750.0 0.637 0.637 0.785 -0.000 -0.000 0.000 3/20580 760.0 0.629 0.629 0.774 -0.000 -0.000 0.000 3/20580 770.0 0.621 0.621 0.764 -0.000 -0.000 0.000 3/20580 780.0 0.613 0.613 0.755 -0.000 -0.000 0.000 3/20580 790.0 0.605 0.605 0.745 -0.000 -0.000 0.000 3/20580 800.0 0.598 0.598 0.736 -0.000 -0.000 0.000 3/20580 810.0 0.590 0.590 0.727 -0.000 -0.000 0.000 3/20580 820.0 0.583 0.583 0.718 -0.000 -0.000 0.000 3/20580 830.0 0.576 0.576 0.709 -0.000 -0.000 0.000 3/20580 840.0 0.569 0.569 0.701 -0.000 -0.000 0.000 3/20580 850.0 0.563 0.563 0.693 -0.000 -0.000 0.000 3/20580 860.0 0.556 0.556 0.685 -0.000 -0.000 0.000 3/20580 870.0 0.550 0.550 0.677 -0.000 -0.000 0.000 3/20580 880.0 0.544 0.544 0.669 -0.000 -0.000 0.000 3/20580 890.0 0.538 0.538 0.661 -0.000 -0.000 0.000 3/20580 900.0 0.532 0.532 0.654 -0.000 -0.000 0.000 3/20580 910.0 0.526 0.526 0.647 -0.000 -0.000 0.000 3/20580 920.0 0.520 0.520 0.640 -0.000 -0.000 0.000 3/20580 930.0 0.515 0.515 0.633 -0.000 -0.000 0.000 3/20580 940.0 0.509 0.509 0.626 -0.000 -0.000 0.000 3/20580 950.0 0.504 0.504 0.620 -0.000 -0.000 0.000 3/20580 960.0 0.499 0.499 0.613 -0.000 -0.000 0.000 3/20580 970.0 0.493 0.493 0.607 -0.000 -0.000 0.000 3/20580 980.0 0.488 0.488 0.601 -0.000 -0.000 0.000 3/20580 990.0 0.484 0.484 0.595 -0.000 -0.000 0.000 3/20580 1000.0 0.479 0.479 0.589 -0.000 -0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:35:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|