----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:22:18]------------------------- Compiled with OpenMP support (max 32 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: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.860926670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.860926670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659666300000000 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82480031662569 14.007 2 N 0.00000000000000 0.50000000000000 0.17519968337431 14.007 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 *5 Ti 0.00000000000000 0.50000000000000 0.41393101784647 47.867 6 Ti 0.50000000000000 0.00000000000000 0.58606898215353 47.867 *7 Sr 0.50000000000000 0.00000000000000 0.16200355287939 87.620 8 Sr 0.00000000000000 0.50000000000000 0.83799644712061 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.860926670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.860926670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659666300000000 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82480031662569 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.17519968337431 14.007 > 2 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 4 *5 Ti 0.00000000000000 0.50000000000000 0.41393101784647 47.867 > 5 6 Ti 0.50000000000000 0.00000000000000 0.58606898215353 47.867 > 6 *7 Sr 0.50000000000000 0.00000000000000 0.16200355287939 87.620 > 7 8 Sr 0.00000000000000 0.50000000000000 0.83799644712061 87.620 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.582780010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582780010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.319332599999999 Atomic positions (fractional): *1 N 0.16666666666667 0.00000000000000 0.41240015831284 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41240015831284 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41240015831284 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41240015831284 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41240015831284 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41240015831284 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41240015831284 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41240015831284 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41240015831284 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91240015831284 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91240015831284 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91240015831284 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91240015831284 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91240015831284 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91240015831284 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91240015831284 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91240015831284 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91240015831284 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08759984168715 14.007 > 2 20 N 0.33333333333333 0.16666666666667 0.08759984168715 14.007 > 2 21 N 0.66666666666667 0.16666666666667 0.08759984168715 14.007 > 2 22 N 0.00000000000000 0.50000000000000 0.08759984168715 14.007 > 2 23 N 0.33333333333333 0.50000000000000 0.08759984168715 14.007 > 2 24 N 0.66666666666667 0.50000000000000 0.08759984168715 14.007 > 2 25 N 0.00000000000000 0.83333333333333 0.08759984168715 14.007 > 2 26 N 0.33333333333333 0.83333333333333 0.08759984168715 14.007 > 2 27 N 0.66666666666667 0.83333333333333 0.08759984168715 14.007 > 2 28 N 0.00000000000000 0.16666666666667 0.58759984168715 14.007 > 2 29 N 0.33333333333333 0.16666666666667 0.58759984168715 14.007 > 2 30 N 0.66666666666667 0.16666666666667 0.58759984168715 14.007 > 2 31 N 0.00000000000000 0.50000000000000 0.58759984168715 14.007 > 2 32 N 0.33333333333333 0.50000000000000 0.58759984168715 14.007 > 2 33 N 0.66666666666667 0.50000000000000 0.58759984168715 14.007 > 2 34 N 0.00000000000000 0.83333333333333 0.58759984168715 14.007 > 2 35 N 0.33333333333333 0.83333333333333 0.58759984168715 14.007 > 2 36 N 0.66666666666667 0.83333333333333 0.58759984168715 14.007 > 2 *37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 3 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 3 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 3 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 3 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 3 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 3 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 3 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 3 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 3 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 3 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 3 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 3 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 3 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 3 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 3 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 3 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 3 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 3 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 4 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 4 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 4 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 4 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 4 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 4 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 4 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 4 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 4 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 4 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 4 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 4 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 4 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 4 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 4 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 4 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 4 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 4 *73 Ti 0.00000000000000 0.16666666666667 0.20696550892324 47.867 > 5 74 Ti 0.33333333333333 0.16666666666667 0.20696550892324 47.867 > 5 75 Ti 0.66666666666667 0.16666666666667 0.20696550892324 47.867 > 5 76 Ti 0.00000000000000 0.50000000000000 0.20696550892324 47.867 > 5 77 Ti 0.33333333333333 0.50000000000000 0.20696550892324 47.867 > 5 78 Ti 0.66666666666667 0.50000000000000 0.20696550892324 47.867 > 5 79 Ti 0.00000000000000 0.83333333333333 0.20696550892324 47.867 > 5 80 Ti 0.33333333333333 0.83333333333333 0.20696550892324 47.867 > 5 81 Ti 0.66666666666667 0.83333333333333 0.20696550892324 47.867 > 5 82 Ti 0.00000000000000 0.16666666666667 0.70696550892324 47.867 > 5 83 Ti 0.33333333333333 0.16666666666667 0.70696550892324 47.867 > 5 84 Ti 0.66666666666667 0.16666666666667 0.70696550892324 47.867 > 5 85 Ti 0.00000000000000 0.50000000000000 0.70696550892324 47.867 > 5 86 Ti 0.33333333333333 0.50000000000000 0.70696550892324 47.867 > 5 87 Ti 0.66666666666667 0.50000000000000 0.70696550892324 47.867 > 5 88 Ti 0.00000000000000 0.83333333333333 0.70696550892324 47.867 > 5 89 Ti 0.33333333333333 0.83333333333333 0.70696550892324 47.867 > 5 90 Ti 0.66666666666667 0.83333333333333 0.70696550892324 47.867 > 5 91 Ti 0.16666666666667 0.00000000000000 0.29303449107676 47.867 > 6 92 Ti 0.50000000000000 0.00000000000000 0.29303449107676 47.867 > 6 93 Ti 0.83333333333333 0.00000000000000 0.29303449107676 47.867 > 6 94 Ti 0.16666666666667 0.33333333333333 0.29303449107676 47.867 > 6 95 Ti 0.50000000000000 0.33333333333333 0.29303449107676 47.867 > 6 96 Ti 0.83333333333333 0.33333333333333 0.29303449107676 47.867 > 6 97 Ti 0.16666666666667 0.66666666666667 0.29303449107676 47.867 > 6 98 Ti 0.50000000000000 0.66666666666667 0.29303449107676 47.867 > 6 99 Ti 0.83333333333333 0.66666666666667 0.29303449107676 47.867 > 6 100 Ti 0.16666666666667 0.00000000000000 0.79303449107676 47.867 > 6 101 Ti 0.50000000000000 0.00000000000000 0.79303449107676 47.867 > 6 102 Ti 0.83333333333333 0.00000000000000 0.79303449107676 47.867 > 6 103 Ti 0.16666666666667 0.33333333333333 0.79303449107676 47.867 > 6 104 Ti 0.50000000000000 0.33333333333333 0.79303449107676 47.867 > 6 105 Ti 0.83333333333333 0.33333333333333 0.79303449107676 47.867 > 6 106 Ti 0.16666666666667 0.66666666666667 0.79303449107676 47.867 > 6 107 Ti 0.50000000000000 0.66666666666667 0.79303449107676 47.867 > 6 108 Ti 0.83333333333333 0.66666666666667 0.79303449107676 47.867 > 6 *109 Sr 0.16666666666667 0.00000000000000 0.08100177643969 87.620 > 7 110 Sr 0.50000000000000 0.00000000000000 0.08100177643969 87.620 > 7 111 Sr 0.83333333333333 0.00000000000000 0.08100177643969 87.620 > 7 112 Sr 0.16666666666667 0.33333333333333 0.08100177643969 87.620 > 7 113 Sr 0.50000000000000 0.33333333333333 0.08100177643969 87.620 > 7 114 Sr 0.83333333333333 0.33333333333333 0.08100177643969 87.620 > 7 115 Sr 0.16666666666667 0.66666666666667 0.08100177643969 87.620 > 7 116 Sr 0.50000000000000 0.66666666666667 0.08100177643969 87.620 > 7 117 Sr 0.83333333333333 0.66666666666667 0.08100177643969 87.620 > 7 118 Sr 0.16666666666667 0.00000000000000 0.58100177643969 87.620 > 7 119 Sr 0.50000000000000 0.00000000000000 0.58100177643969 87.620 > 7 120 Sr 0.83333333333333 0.00000000000000 0.58100177643969 87.620 > 7 121 Sr 0.16666666666667 0.33333333333333 0.58100177643969 87.620 > 7 122 Sr 0.50000000000000 0.33333333333333 0.58100177643969 87.620 > 7 123 Sr 0.83333333333333 0.33333333333333 0.58100177643969 87.620 > 7 124 Sr 0.16666666666667 0.66666666666667 0.58100177643969 87.620 > 7 125 Sr 0.50000000000000 0.66666666666667 0.58100177643969 87.620 > 7 126 Sr 0.83333333333333 0.66666666666667 0.58100177643969 87.620 > 7 127 Sr 0.00000000000000 0.16666666666667 0.41899822356031 87.620 > 8 128 Sr 0.33333333333333 0.16666666666667 0.41899822356031 87.620 > 8 129 Sr 0.66666666666667 0.16666666666667 0.41899822356031 87.620 > 8 130 Sr 0.00000000000000 0.50000000000000 0.41899822356031 87.620 > 8 131 Sr 0.33333333333333 0.50000000000000 0.41899822356031 87.620 > 8 132 Sr 0.66666666666667 0.50000000000000 0.41899822356031 87.620 > 8 133 Sr 0.00000000000000 0.83333333333333 0.41899822356031 87.620 > 8 134 Sr 0.33333333333333 0.83333333333333 0.41899822356031 87.620 > 8 135 Sr 0.66666666666667 0.83333333333333 0.41899822356031 87.620 > 8 136 Sr 0.00000000000000 0.16666666666667 0.91899822356031 87.620 > 8 137 Sr 0.33333333333333 0.16666666666667 0.91899822356031 87.620 > 8 138 Sr 0.66666666666667 0.16666666666667 0.91899822356031 87.620 > 8 139 Sr 0.00000000000000 0.50000000000000 0.91899822356031 87.620 > 8 140 Sr 0.33333333333333 0.50000000000000 0.91899822356031 87.620 > 8 141 Sr 0.66666666666667 0.50000000000000 0.91899822356031 87.620 > 8 142 Sr 0.00000000000000 0.83333333333333 0.91899822356031 87.620 > 8 143 Sr 0.33333333333333 0.83333333333333 0.91899822356031 87.620 > 8 144 Sr 0.66666666666667 0.83333333333333 0.91899822356031 87.620 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.0765284 0.0000000 0.0000000 0.0000000 17.0765284 0.0000000 0.0000000 0.0000000 7.7159821 -------------------------- Born effective charges -------------------------- 1 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 2 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 3 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 4 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 5 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 6 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 7 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 8 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.250 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.261 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 23:22:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:25]------------------------- Compiled with OpenMP support (max 32 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.860926670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.860926670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659666300000000 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82480031662569 14.007 2 N 0.00000000000000 0.50000000000000 0.17519968337431 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Ti 0.00000000000000 0.50000000000000 0.41393101784647 47.867 6 Ti 0.50000000000000 0.00000000000000 0.58606898215353 47.867 7 Sr 0.50000000000000 0.00000000000000 0.16200355287939 87.620 8 Sr 0.00000000000000 0.50000000000000 0.83799644712061 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.582780010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582780010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.319332599999999 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41240015831284 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41240015831284 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41240015831284 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41240015831284 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41240015831284 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41240015831284 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41240015831284 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41240015831284 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41240015831284 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91240015831284 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91240015831284 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91240015831284 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91240015831284 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91240015831284 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91240015831284 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91240015831284 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91240015831284 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91240015831284 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08759984168715 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08759984168715 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08759984168715 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08759984168715 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08759984168715 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08759984168715 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08759984168715 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08759984168715 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08759984168715 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58759984168715 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58759984168715 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58759984168715 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58759984168715 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58759984168715 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58759984168715 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58759984168715 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58759984168715 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58759984168715 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Ti 0.00000000000000 0.16666666666667 0.20696550892324 47.867 > 73 74 Ti 0.33333333333333 0.16666666666667 0.20696550892324 47.867 > 73 75 Ti 0.66666666666667 0.16666666666667 0.20696550892324 47.867 > 73 76 Ti 0.00000000000000 0.50000000000000 0.20696550892324 47.867 > 73 77 Ti 0.33333333333333 0.50000000000000 0.20696550892324 47.867 > 73 78 Ti 0.66666666666667 0.50000000000000 0.20696550892324 47.867 > 73 79 Ti 0.00000000000000 0.83333333333333 0.20696550892324 47.867 > 73 80 Ti 0.33333333333333 0.83333333333333 0.20696550892324 47.867 > 73 81 Ti 0.66666666666667 0.83333333333333 0.20696550892324 47.867 > 73 82 Ti 0.00000000000000 0.16666666666667 0.70696550892324 47.867 > 73 83 Ti 0.33333333333333 0.16666666666667 0.70696550892324 47.867 > 73 84 Ti 0.66666666666667 0.16666666666667 0.70696550892324 47.867 > 73 85 Ti 0.00000000000000 0.50000000000000 0.70696550892324 47.867 > 73 86 Ti 0.33333333333333 0.50000000000000 0.70696550892324 47.867 > 73 87 Ti 0.66666666666667 0.50000000000000 0.70696550892324 47.867 > 73 88 Ti 0.00000000000000 0.83333333333333 0.70696550892324 47.867 > 73 89 Ti 0.33333333333333 0.83333333333333 0.70696550892324 47.867 > 73 90 Ti 0.66666666666667 0.83333333333333 0.70696550892324 47.867 > 73 91 Ti 0.16666666666667 0.00000000000000 0.29303449107676 47.867 > 91 92 Ti 0.50000000000000 0.00000000000000 0.29303449107676 47.867 > 91 93 Ti 0.83333333333333 0.00000000000000 0.29303449107676 47.867 > 91 94 Ti 0.16666666666667 0.33333333333333 0.29303449107676 47.867 > 91 95 Ti 0.50000000000000 0.33333333333333 0.29303449107676 47.867 > 91 96 Ti 0.83333333333333 0.33333333333333 0.29303449107676 47.867 > 91 97 Ti 0.16666666666667 0.66666666666667 0.29303449107676 47.867 > 91 98 Ti 0.50000000000000 0.66666666666667 0.29303449107676 47.867 > 91 99 Ti 0.83333333333333 0.66666666666667 0.29303449107676 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.79303449107676 47.867 > 91 101 Ti 0.50000000000000 0.00000000000000 0.79303449107676 47.867 > 91 102 Ti 0.83333333333333 0.00000000000000 0.79303449107676 47.867 > 91 103 Ti 0.16666666666667 0.33333333333333 0.79303449107676 47.867 > 91 104 Ti 0.50000000000000 0.33333333333333 0.79303449107676 47.867 > 91 105 Ti 0.83333333333333 0.33333333333333 0.79303449107676 47.867 > 91 106 Ti 0.16666666666667 0.66666666666667 0.79303449107676 47.867 > 91 107 Ti 0.50000000000000 0.66666666666667 0.79303449107676 47.867 > 91 108 Ti 0.83333333333333 0.66666666666667 0.79303449107676 47.867 > 91 109 Sr 0.16666666666667 0.00000000000000 0.08100177643969 87.620 > 109 110 Sr 0.50000000000000 0.00000000000000 0.08100177643969 87.620 > 109 111 Sr 0.83333333333333 0.00000000000000 0.08100177643969 87.620 > 109 112 Sr 0.16666666666667 0.33333333333333 0.08100177643969 87.620 > 109 113 Sr 0.50000000000000 0.33333333333333 0.08100177643969 87.620 > 109 114 Sr 0.83333333333333 0.33333333333333 0.08100177643969 87.620 > 109 115 Sr 0.16666666666667 0.66666666666667 0.08100177643969 87.620 > 109 116 Sr 0.50000000000000 0.66666666666667 0.08100177643969 87.620 > 109 117 Sr 0.83333333333333 0.66666666666667 0.08100177643969 87.620 > 109 118 Sr 0.16666666666667 0.00000000000000 0.58100177643969 87.620 > 109 119 Sr 0.50000000000000 0.00000000000000 0.58100177643969 87.620 > 109 120 Sr 0.83333333333333 0.00000000000000 0.58100177643969 87.620 > 109 121 Sr 0.16666666666667 0.33333333333333 0.58100177643969 87.620 > 109 122 Sr 0.50000000000000 0.33333333333333 0.58100177643969 87.620 > 109 123 Sr 0.83333333333333 0.33333333333333 0.58100177643969 87.620 > 109 124 Sr 0.16666666666667 0.66666666666667 0.58100177643969 87.620 > 109 125 Sr 0.50000000000000 0.66666666666667 0.58100177643969 87.620 > 109 126 Sr 0.83333333333333 0.66666666666667 0.58100177643969 87.620 > 109 127 Sr 0.00000000000000 0.16666666666667 0.41899822356031 87.620 > 127 128 Sr 0.33333333333333 0.16666666666667 0.41899822356031 87.620 > 127 129 Sr 0.66666666666667 0.16666666666667 0.41899822356031 87.620 > 127 130 Sr 0.00000000000000 0.50000000000000 0.41899822356031 87.620 > 127 131 Sr 0.33333333333333 0.50000000000000 0.41899822356031 87.620 > 127 132 Sr 0.66666666666667 0.50000000000000 0.41899822356031 87.620 > 127 133 Sr 0.00000000000000 0.83333333333333 0.41899822356031 87.620 > 127 134 Sr 0.33333333333333 0.83333333333333 0.41899822356031 87.620 > 127 135 Sr 0.66666666666667 0.83333333333333 0.41899822356031 87.620 > 127 136 Sr 0.00000000000000 0.16666666666667 0.91899822356031 87.620 > 127 137 Sr 0.33333333333333 0.16666666666667 0.91899822356031 87.620 > 127 138 Sr 0.66666666666667 0.16666666666667 0.91899822356031 87.620 > 127 139 Sr 0.00000000000000 0.50000000000000 0.91899822356031 87.620 > 127 140 Sr 0.33333333333333 0.50000000000000 0.91899822356031 87.620 > 127 141 Sr 0.66666666666667 0.50000000000000 0.91899822356031 87.620 > 127 142 Sr 0.00000000000000 0.83333333333333 0.91899822356031 87.620 > 127 143 Sr 0.33333333333333 0.83333333333333 0.91899822356031 87.620 > 127 144 Sr 0.66666666666667 0.83333333333333 0.91899822356031 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.0765284 0.0000000 0.0000000 0.0000000 17.0765284 0.0000000 0.0000000 0.0000000 7.7159821 -------------------------- Born effective charges -------------------------- 1 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 2 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 3 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 4 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 5 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 6 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 7 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 8 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 ---------------------------------------------------------------------------- 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[ 73, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:22:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:22:36]------------------------- Compiled with OpenMP support (max 32 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: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.860926670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.860926670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.659666300000000 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82480031662569 14.007 2 N 0.00000000000000 0.50000000000000 0.17519968337431 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Ti 0.00000000000000 0.50000000000000 0.41393101784647 47.867 6 Ti 0.50000000000000 0.00000000000000 0.58606898215353 47.867 7 Sr 0.50000000000000 0.00000000000000 0.16200355287939 87.620 8 Sr 0.00000000000000 0.50000000000000 0.83799644712061 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.582780010000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.582780010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.319332599999999 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41240015831284 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41240015831284 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41240015831284 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41240015831284 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41240015831284 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41240015831284 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41240015831284 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41240015831284 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41240015831284 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91240015831284 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91240015831284 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91240015831284 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91240015831284 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91240015831284 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91240015831284 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91240015831284 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91240015831284 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91240015831284 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08759984168715 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08759984168715 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08759984168715 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08759984168715 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08759984168715 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08759984168715 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08759984168715 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08759984168715 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08759984168715 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58759984168715 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58759984168715 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58759984168715 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58759984168715 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58759984168715 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58759984168715 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58759984168715 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58759984168715 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58759984168715 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Ti 0.00000000000000 0.16666666666667 0.20696550892324 47.867 > 73 74 Ti 0.33333333333333 0.16666666666667 0.20696550892324 47.867 > 73 75 Ti 0.66666666666667 0.16666666666667 0.20696550892324 47.867 > 73 76 Ti 0.00000000000000 0.50000000000000 0.20696550892324 47.867 > 73 77 Ti 0.33333333333333 0.50000000000000 0.20696550892324 47.867 > 73 78 Ti 0.66666666666667 0.50000000000000 0.20696550892324 47.867 > 73 79 Ti 0.00000000000000 0.83333333333333 0.20696550892324 47.867 > 73 80 Ti 0.33333333333333 0.83333333333333 0.20696550892324 47.867 > 73 81 Ti 0.66666666666667 0.83333333333333 0.20696550892324 47.867 > 73 82 Ti 0.00000000000000 0.16666666666667 0.70696550892324 47.867 > 73 83 Ti 0.33333333333333 0.16666666666667 0.70696550892324 47.867 > 73 84 Ti 0.66666666666667 0.16666666666667 0.70696550892324 47.867 > 73 85 Ti 0.00000000000000 0.50000000000000 0.70696550892324 47.867 > 73 86 Ti 0.33333333333333 0.50000000000000 0.70696550892324 47.867 > 73 87 Ti 0.66666666666667 0.50000000000000 0.70696550892324 47.867 > 73 88 Ti 0.00000000000000 0.83333333333333 0.70696550892324 47.867 > 73 89 Ti 0.33333333333333 0.83333333333333 0.70696550892324 47.867 > 73 90 Ti 0.66666666666667 0.83333333333333 0.70696550892324 47.867 > 73 91 Ti 0.16666666666667 0.00000000000000 0.29303449107676 47.867 > 91 92 Ti 0.50000000000000 0.00000000000000 0.29303449107676 47.867 > 91 93 Ti 0.83333333333333 0.00000000000000 0.29303449107676 47.867 > 91 94 Ti 0.16666666666667 0.33333333333333 0.29303449107676 47.867 > 91 95 Ti 0.50000000000000 0.33333333333333 0.29303449107676 47.867 > 91 96 Ti 0.83333333333333 0.33333333333333 0.29303449107676 47.867 > 91 97 Ti 0.16666666666667 0.66666666666667 0.29303449107676 47.867 > 91 98 Ti 0.50000000000000 0.66666666666667 0.29303449107676 47.867 > 91 99 Ti 0.83333333333333 0.66666666666667 0.29303449107676 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.79303449107676 47.867 > 91 101 Ti 0.50000000000000 0.00000000000000 0.79303449107676 47.867 > 91 102 Ti 0.83333333333333 0.00000000000000 0.79303449107676 47.867 > 91 103 Ti 0.16666666666667 0.33333333333333 0.79303449107676 47.867 > 91 104 Ti 0.50000000000000 0.33333333333333 0.79303449107676 47.867 > 91 105 Ti 0.83333333333333 0.33333333333333 0.79303449107676 47.867 > 91 106 Ti 0.16666666666667 0.66666666666667 0.79303449107676 47.867 > 91 107 Ti 0.50000000000000 0.66666666666667 0.79303449107676 47.867 > 91 108 Ti 0.83333333333333 0.66666666666667 0.79303449107676 47.867 > 91 109 Sr 0.16666666666667 0.00000000000000 0.08100177643969 87.620 > 109 110 Sr 0.50000000000000 0.00000000000000 0.08100177643969 87.620 > 109 111 Sr 0.83333333333333 0.00000000000000 0.08100177643969 87.620 > 109 112 Sr 0.16666666666667 0.33333333333333 0.08100177643969 87.620 > 109 113 Sr 0.50000000000000 0.33333333333333 0.08100177643969 87.620 > 109 114 Sr 0.83333333333333 0.33333333333333 0.08100177643969 87.620 > 109 115 Sr 0.16666666666667 0.66666666666667 0.08100177643969 87.620 > 109 116 Sr 0.50000000000000 0.66666666666667 0.08100177643969 87.620 > 109 117 Sr 0.83333333333333 0.66666666666667 0.08100177643969 87.620 > 109 118 Sr 0.16666666666667 0.00000000000000 0.58100177643969 87.620 > 109 119 Sr 0.50000000000000 0.00000000000000 0.58100177643969 87.620 > 109 120 Sr 0.83333333333333 0.00000000000000 0.58100177643969 87.620 > 109 121 Sr 0.16666666666667 0.33333333333333 0.58100177643969 87.620 > 109 122 Sr 0.50000000000000 0.33333333333333 0.58100177643969 87.620 > 109 123 Sr 0.83333333333333 0.33333333333333 0.58100177643969 87.620 > 109 124 Sr 0.16666666666667 0.66666666666667 0.58100177643969 87.620 > 109 125 Sr 0.50000000000000 0.66666666666667 0.58100177643969 87.620 > 109 126 Sr 0.83333333333333 0.66666666666667 0.58100177643969 87.620 > 109 127 Sr 0.00000000000000 0.16666666666667 0.41899822356031 87.620 > 127 128 Sr 0.33333333333333 0.16666666666667 0.41899822356031 87.620 > 127 129 Sr 0.66666666666667 0.16666666666667 0.41899822356031 87.620 > 127 130 Sr 0.00000000000000 0.50000000000000 0.41899822356031 87.620 > 127 131 Sr 0.33333333333333 0.50000000000000 0.41899822356031 87.620 > 127 132 Sr 0.66666666666667 0.50000000000000 0.41899822356031 87.620 > 127 133 Sr 0.00000000000000 0.83333333333333 0.41899822356031 87.620 > 127 134 Sr 0.33333333333333 0.83333333333333 0.41899822356031 87.620 > 127 135 Sr 0.66666666666667 0.83333333333333 0.41899822356031 87.620 > 127 136 Sr 0.00000000000000 0.16666666666667 0.91899822356031 87.620 > 127 137 Sr 0.33333333333333 0.16666666666667 0.91899822356031 87.620 > 127 138 Sr 0.66666666666667 0.16666666666667 0.91899822356031 87.620 > 127 139 Sr 0.00000000000000 0.50000000000000 0.91899822356031 87.620 > 127 140 Sr 0.33333333333333 0.50000000000000 0.91899822356031 87.620 > 127 141 Sr 0.66666666666667 0.50000000000000 0.91899822356031 87.620 > 127 142 Sr 0.00000000000000 0.83333333333333 0.91899822356031 87.620 > 127 143 Sr 0.33333333333333 0.83333333333333 0.91899822356031 87.620 > 127 144 Sr 0.66666666666667 0.83333333333333 0.91899822356031 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.0765284 0.0000000 0.0000000 0.0000000 17.0765284 0.0000000 0.0000000 0.0000000 7.7159821 -------------------------- Born effective charges -------------------------- 1 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 2 N -2.4604920 0.0000000 0.0000000 0.0000000 -2.4604920 0.0000000 0.0000000 0.0000000 -4.6968765 3 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 4 N -7.4898196 0.0000000 0.0000000 0.0000000 -7.4898196 0.0000000 0.0000000 0.0000000 -1.5958402 5 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 6 Ti 7.4334336 0.0000000 0.0000000 0.0000000 7.4334336 0.0000000 0.0000000 0.0000000 3.2139319 7 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 8 Sr 2.5168780 0.0000000 0.0000000 0.0000000 2.5168780 0.0000000 0.0000000 0.0000000 3.0787848 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzx) -0.00000001 (xzx) -0.00000001 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 13 13 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: 0.86, Number of G-points: 297, Lambda: 0.33 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 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 3.329 ( -0.000 0.000 -0.000) 0.000 3.329 ( 0.000 0.000 -0.000) 0.000 3.878 ( -0.000 0.000 -0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 -0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 -0.000 0.000) 0.000 7.182 ( -0.000 0.000 0.000) 0.000 8.419 ( -0.000 0.000 0.000) 0.000 8.419 ( -0.000 0.000 0.000) 0.000 9.151 ( 0.000 -0.000 0.000) 0.000 9.397 ( 0.000 0.000 -0.000) 0.000 10.535 ( 0.000 -0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 12.400 ( -0.000 0.000 0.000) 0.000 12.400 ( -0.000 0.000 0.000) 0.000 15.871 ( 0.000 -0.000 0.000) 0.000 19.418 ( -0.000 0.000 -0.000) 0.000 19.418 ( -0.000 0.000 0.000) 0.000 21.008 ( 0.000 0.000 0.000) 0.000 24.444 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 31.477 0.000 0.000) 31.477 0.977 ( 45.716 0.000 0.000) 45.716 1.215 ( 57.701 0.000 0.000) 57.701 3.329 ( 0.008 0.000 0.000) 0.008 3.344 ( 1.895 0.000 0.000) 1.895 3.997 ( 11.876 0.000 0.000) 11.876 4.311 ( -3.761 0.000 0.000) 3.761 4.659 ( 2.638 0.000 0.000) 2.638 5.099 ( 15.141 0.000 0.000) 15.141 7.206 ( 2.311 0.000 0.000) 2.311 7.357 ( 17.019 0.000 0.000) 17.019 8.504 ( 8.252 0.000 0.000) 8.252 8.515 ( 5.470 0.000 0.000) 5.470 9.166 ( 1.905 0.000 0.000) 1.905 9.563 ( 16.551 0.000 0.000) 16.551 10.528 ( -0.698 0.000 0.000) 0.698 10.683 ( 14.162 0.000 0.000) 14.162 12.640 ( 23.536 0.000 0.000) 23.536 15.684 ( -17.621 0.000 0.000) 17.621 19.341 ( -7.668 0.000 0.000) 7.668 19.490 ( 6.361 0.000 0.000) 6.361 20.189 ( 3.337 0.000 0.000) 3.337 21.052 ( 4.522 0.000 0.000) 4.522 24.404 ( -4.421 0.000 0.000) 4.421 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 34.605 0.000 0.000) 34.605 1.773 ( 33.596 0.000 0.000) 33.596 2.249 ( 45.252 0.000 0.000) 45.252 3.327 ( -0.324 0.000 0.000) 0.324 3.425 ( 6.778 0.000 0.000) 6.778 4.242 ( -2.492 0.000 0.000) 2.492 4.346 ( 22.792 0.000 0.000) 22.792 4.741 ( 5.473 0.000 0.000) 5.473 5.504 ( 24.108 0.000 0.000) 24.108 7.265 ( 3.240 0.000 0.000) 3.240 7.818 ( 27.929 0.000 0.000) 27.929 8.657 ( 8.261 0.000 0.000) 8.261 8.732 ( 14.181 0.000 0.000) 14.181 9.262 ( 8.941 0.000 0.000) 8.941 10.041 ( 30.700 0.000 0.000) 30.700 10.507 ( -1.384 0.000 0.000) 1.384 11.054 ( 21.741 0.000 0.000) 21.741 13.298 ( 41.049 0.000 0.000) 41.049 15.235 ( -25.796 0.000 0.000) 25.796 19.122 ( -14.004 0.000 0.000) 14.004 19.627 ( 6.379 0.000 0.000) 6.379 20.263 ( 3.498 0.000 0.000) 3.498 21.191 ( 9.413 0.000 0.000) 9.413 24.244 ( -12.123 0.000 0.000) 12.123 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 34.428 0.000 0.000) 34.428 2.316 ( 21.450 0.000 0.000) 21.450 3.011 ( 31.453 0.000 0.000) 31.453 3.313 ( -1.093 0.000 0.000) 1.093 3.633 ( 14.349 0.000 0.000) 14.349 4.227 ( 1.125 0.000 0.000) 1.125 4.865 ( 6.613 0.000 0.000) 6.613 4.879 ( 29.750 0.000 0.000) 29.750 5.976 ( 20.655 0.000 0.000) 20.655 7.319 ( 1.815 0.000 0.000) 1.815 8.417 ( 30.897 0.000 0.000) 30.897 8.839 ( 10.624 0.000 0.000) 10.624 9.048 ( 16.983 0.000 0.000) 16.983 9.556 ( 20.558 0.000 0.000) 20.558 10.472 ( -2.214 0.000 0.000) 2.214 10.748 ( 39.255 0.000 0.000) 39.255 11.496 ( 21.394 0.000 0.000) 21.394 14.211 ( 48.977 0.000 0.000) 48.977 14.708 ( -26.183 0.000 0.000) 26.183 18.796 ( -18.343 0.000 0.000) 18.343 19.726 ( 3.530 0.000 0.000) 3.530 20.304 ( 0.065 0.000 0.000) 0.065 21.414 ( 12.385 0.000 0.000) 12.385 23.919 ( -20.103 0.000 0.000) 20.103 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( 29.133 0.000 0.000) 29.133 2.657 ( 13.518 0.000 0.000) 13.518 3.281 ( -2.176 0.000 0.000) 2.176 3.507 ( 18.077 0.000 0.000) 18.077 3.996 ( 21.654 0.000 0.000) 21.654 4.291 ( 5.601 0.000 0.000) 5.601 4.992 ( 5.953 0.000 0.000) 5.953 5.493 ( 31.073 0.000 0.000) 31.073 6.238 ( 4.485 0.000 0.000) 4.485 7.319 ( -2.228 0.000 0.000) 2.228 9.002 ( 26.791 0.000 0.000) 26.791 9.109 ( 16.460 0.000 0.000) 16.460 9.391 ( 17.014 0.000 0.000) 17.014 10.054 ( 28.542 0.000 0.000) 28.542 10.416 ( -3.522 0.000 0.000) 3.522 11.560 ( 41.151 0.000 0.000) 41.151 11.859 ( 13.774 0.000 0.000) 13.774 14.213 ( -23.257 0.000 0.000) 23.257 15.189 ( 47.977 0.000 0.000) 47.977 18.402 ( -21.095 0.000 0.000) 21.095 19.775 ( 1.728 0.000 0.000) 1.728 20.255 ( -4.930 0.000 0.000) 4.930 21.667 ( 12.826 0.000 0.000) 12.826 23.472 ( -23.937 0.000 0.000) 23.937 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 9.088 0.000 0.000) 9.088 3.104 ( 21.435 0.000 0.000) 21.435 3.226 ( -3.422 0.000 0.000) 3.422 3.718 ( 3.344 0.000 0.000) 3.344 4.449 ( 21.451 0.000 0.000) 21.451 4.456 ( 10.318 0.000 0.000) 10.318 5.114 ( 7.524 0.000 0.000) 7.524 6.088 ( 28.136 0.000 0.000) 28.136 6.156 ( -11.861 0.000 0.000) 11.861 7.216 ( -8.381 0.000 0.000) 8.381 9.448 ( 15.757 0.000 0.000) 15.757 9.451 ( 17.628 0.000 0.000) 17.628 9.712 ( 15.035 0.000 0.000) 15.035 10.326 ( -5.627 0.000 0.000) 5.627 10.663 ( 31.858 0.000 0.000) 31.858 11.994 ( -1.371 0.000 0.000) 1.371 12.343 ( 36.370 0.000 0.000) 36.370 13.789 ( -19.263 0.000 0.000) 19.263 16.087 ( 41.634 0.000 0.000) 41.634 17.957 ( -23.646 0.000 0.000) 23.646 19.806 ( 1.735 0.000 0.000) 1.735 20.121 ( -7.982 0.000 0.000) 7.982 21.926 ( 13.378 0.000 0.000) 13.378 22.997 ( -23.076 0.000 0.000) 23.076 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 6.525 0.000 0.000) 6.525 3.144 ( -4.807 0.000 0.000) 4.807 3.458 ( 14.307 0.000 0.000) 14.307 3.673 ( -7.001 0.000 0.000) 7.001 4.652 ( 7.957 0.000 0.000) 7.957 4.715 ( 3.554 0.000 0.000) 3.554 5.380 ( 19.906 0.000 0.000) 19.906 5.814 ( -21.144 0.000 0.000) 21.144 6.597 ( 22.568 0.000 0.000) 22.568 6.978 ( -15.583 0.000 0.000) 15.583 9.679 ( 6.481 0.000 0.000) 6.481 9.687 ( 5.794 0.000 0.000) 5.794 9.982 ( 11.925 0.000 0.000) 11.925 10.186 ( -8.555 0.000 0.000) 8.555 11.286 ( 29.554 0.000 0.000) 29.554 11.785 ( -19.004 0.000 0.000) 19.004 12.977 ( 26.785 0.000 0.000) 26.785 13.422 ( -18.946 0.000 0.000) 18.946 16.840 ( 33.938 0.000 0.000) 33.938 17.450 ( -27.651 0.000 0.000) 27.651 19.858 ( 3.782 0.000 0.000) 3.782 19.965 ( -6.959 0.000 0.000) 6.959 22.214 ( 15.917 0.000 0.000) 15.917 22.568 ( -19.719 0.000 0.000) 19.719 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 9.036 9.036 0.000) 12.779 0.857 ( 22.413 22.413 0.000) 31.696 2.087 ( 43.718 43.718 0.000) 61.827 3.281 ( -1.102 -1.102 0.000) 1.558 3.430 ( 4.924 4.924 0.000) 6.964 4.137 ( 11.494 11.494 0.000) 16.255 4.287 ( -0.239 -0.239 0.000) 0.339 4.667 ( 1.126 1.126 0.000) 1.593 5.239 ( 14.661 14.661 0.000) 20.734 7.341 ( 7.479 7.479 0.000) 10.577 7.400 ( 9.657 9.657 0.000) 13.658 8.518 ( 4.821 4.821 0.000) 6.818 8.630 ( 7.018 7.018 0.000) 9.925 9.158 ( -0.357 -0.357 0.000) 0.506 9.742 ( 17.441 17.441 0.000) 24.665 10.614 ( 3.419 3.419 0.000) 4.836 10.738 ( 10.129 10.129 0.000) 14.324 12.521 ( 6.302 6.302 0.000) 8.912 15.516 ( -16.020 -16.020 0.000) 22.656 19.168 ( -12.336 -12.336 0.000) 17.445 19.637 ( 9.243 9.243 0.000) 13.071 20.413 ( 11.271 11.271 0.000) 15.940 21.104 ( 5.330 5.330 0.000) 7.538 24.371 ( -3.793 -3.793 0.000) 5.364 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 44.993 -37.453 0.000) 58.542 1.399 ( 30.555 13.158 0.000) 33.268 2.782 ( 25.976 27.980 0.000) 38.179 3.299 ( 2.667 -0.087 0.000) 2.669 3.533 ( 5.877 7.997 0.000) 9.925 4.291 ( 0.309 5.806 0.000) 5.814 4.461 ( 21.057 8.636 0.000) 22.759 4.715 ( 3.763 -2.188 0.000) 4.353 5.674 ( 27.438 18.249 0.000) 32.952 7.399 ( 2.056 12.924 0.000) 13.087 7.802 ( 25.627 -1.404 0.000) 25.665 8.684 ( 10.995 2.601 0.000) 11.298 8.778 ( 7.555 5.271 0.000) 9.212 9.205 ( 7.131 -6.345 0.000) 9.545 10.217 ( 29.271 17.180 0.000) 33.940 10.615 ( -1.452 8.933 0.000) 9.050 11.090 ( 21.987 4.836 0.000) 22.512 12.991 ( 37.073 -18.423 0.000) 41.398 15.100 ( -24.220 -13.003 0.000) 27.490 18.882 ( -16.328 -18.763 0.000) 24.873 19.800 ( 6.642 11.905 0.000) 13.633 20.551 ( 3.583 20.761 0.000) 21.068 21.264 ( 10.514 7.280 0.000) 12.788 24.227 ( -11.143 -2.028 0.000) 11.326 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 35.339 -29.225 0.000) 45.857 2.029 ( 31.705 6.955 0.000) 32.459 3.188 ( 16.903 11.454 0.000) 20.418 3.355 ( 1.890 4.384 0.000) 4.774 3.702 ( 12.254 6.521 0.000) 13.881 4.292 ( 0.089 6.406 0.000) 6.407 4.811 ( 5.574 -4.948 0.000) 7.453 4.937 ( 24.981 3.222 0.000) 25.188 6.227 ( 24.960 25.039 0.000) 35.354 7.429 ( 0.631 10.516 0.000) 10.535 8.354 ( 28.586 -5.778 0.000) 29.164 8.864 ( 7.600 2.085 0.000) 7.881 9.009 ( 16.260 -2.854 0.000) 16.509 9.487 ( 20.515 -7.701 0.000) 21.913 10.575 ( -2.560 8.679 0.000) 9.048 10.876 ( 36.129 12.836 0.000) 38.342 11.541 ( 21.852 5.239 0.000) 22.471 13.869 ( 48.485 -26.498 0.000) 55.254 14.598 ( -25.354 -10.833 0.000) 27.571 18.521 ( -19.840 -22.957 0.000) 30.342 19.900 ( 3.712 12.872 0.000) 13.396 20.575 ( -1.152 21.539 0.000) 21.570 21.504 ( 12.981 8.969 0.000) 15.778 23.922 ( -19.130 0.124 0.000) 19.131 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 22.366 -14.616 0.000) 26.719 2.625 ( 27.342 2.610 0.000) 27.467 3.358 ( -1.473 7.368 0.000) 7.513 3.503 ( 14.470 0.689 0.000) 14.486 4.033 ( 20.336 3.671 0.000) 20.665 4.309 ( 2.157 2.437 0.000) 3.254 4.923 ( 5.369 -6.370 0.000) 8.331 5.406 ( 21.008 -6.511 0.000) 21.994 6.577 ( 9.636 29.136 0.000) 30.689 7.410 ( -2.881 8.524 0.000) 8.997 8.899 ( 25.188 -9.219 0.000) 26.823 9.082 ( 14.486 -3.243 0.000) 14.845 9.364 ( 18.547 -1.903 0.000) 18.645 9.982 ( 28.462 -7.776 0.000) 29.505 10.511 ( -3.931 7.601 0.000) 8.557 11.624 ( 38.057 6.884 0.000) 38.674 11.909 ( 13.782 5.744 0.000) 14.931 14.113 ( -22.933 -9.911 0.000) 24.983 14.845 ( 47.974 -28.795 0.000) 55.953 18.098 ( -22.413 -25.965 0.000) 34.301 19.960 ( 2.571 14.199 0.000) 14.430 20.506 ( -5.630 20.559 0.000) 21.316 21.762 ( 12.684 9.413 0.000) 15.795 23.492 ( -23.148 2.043 0.000) 23.238 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 12.983 -3.659 0.000) 13.489 3.098 ( 19.439 0.052 0.000) 19.439 3.309 ( -2.648 7.405 0.000) 7.864 3.706 ( 4.413 -0.881 0.000) 4.500 4.407 ( 8.074 -3.461 0.000) 8.784 4.457 ( 19.682 0.777 0.000) 19.698 5.034 ( 6.959 -7.099 0.000) 9.941 5.707 ( 6.867 -16.207 0.000) 17.601 6.682 ( 4.433 29.371 0.000) 29.703 7.305 ( -7.757 8.112 0.000) 11.224 9.327 ( 17.102 -10.694 0.000) 20.171 9.382 ( 13.704 -5.810 0.000) 14.884 9.726 ( 17.319 0.518 0.000) 17.326 10.412 ( -6.148 6.048 0.000) 8.624 10.599 ( 32.793 -6.693 0.000) 33.469 12.034 ( -2.517 4.693 0.000) 5.325 12.352 ( 33.967 1.587 0.000) 34.005 13.698 ( -18.511 -8.952 0.000) 20.562 15.741 ( 41.467 -29.804 0.000) 51.066 17.629 ( -24.756 -28.382 0.000) 37.662 20.013 ( 2.946 16.285 0.000) 16.549 20.363 ( -8.130 20.060 0.000) 21.645 22.012 ( 12.670 8.614 0.000) 15.321 23.033 ( -22.362 3.626 0.000) 22.654 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( 8.316 1.738 0.000) 8.496 3.190 ( -5.311 4.175 0.000) 6.755 3.466 ( 13.574 0.798 0.000) 13.597 3.674 ( -6.784 0.135 0.000) 6.786 4.591 ( 8.573 -5.461 0.000) 10.165 4.681 ( 1.517 -3.476 0.000) 3.792 5.283 ( 18.029 -7.923 0.000) 19.693 5.629 ( -13.406 -13.213 0.000) 18.823 6.850 ( 12.072 19.628 0.000) 23.044 7.104 ( -12.131 10.987 0.000) 16.367 9.563 ( 6.325 -10.075 0.000) 11.896 9.575 ( 4.924 -8.138 0.000) 9.512 10.035 ( 13.385 2.409 0.000) 13.600 10.260 ( -9.330 4.191 0.000) 10.228 11.251 ( 31.441 -3.390 0.000) 31.623 11.791 ( -21.113 1.018 0.000) 21.137 12.943 ( 24.927 -2.612 0.000) 25.064 13.354 ( -17.404 -6.241 0.000) 18.489 16.490 ( 33.894 -30.356 0.000) 45.500 17.105 ( -28.202 -29.972 0.000) 41.154 20.086 ( 4.679 18.419 0.000) 19.004 20.205 ( -7.231 19.669 0.000) 20.956 22.283 ( 14.977 7.004 0.000) 16.534 22.619 ( -18.871 5.215 0.000) 19.578 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 14.536 14.536 0.000) 20.557 1.756 ( 21.763 21.763 0.000) 30.777 3.184 ( 13.175 13.175 0.000) 18.632 3.355 ( 5.634 5.634 0.000) 7.967 3.698 ( 8.139 8.139 0.000) 11.510 4.448 ( 5.805 5.805 0.000) 8.210 4.636 ( 11.839 11.839 0.000) 16.743 4.678 ( -0.859 -0.859 0.000) 1.215 6.226 ( 34.576 34.576 0.000) 48.898 7.721 ( 10.938 10.938 0.000) 15.468 7.793 ( 8.089 8.089 0.000) 11.439 8.780 ( 7.639 7.639 0.000) 10.803 8.947 ( 8.736 8.736 0.000) 12.355 9.028 ( -6.962 -6.962 0.000) 9.846 10.671 ( 26.704 26.704 0.000) 37.765 10.742 ( 2.069 2.069 0.000) 2.926 11.320 ( 18.522 18.522 0.000) 26.194 12.929 ( 14.239 14.239 0.000) 20.137 14.750 ( -21.126 -21.126 0.000) 29.876 18.468 ( -22.264 -22.264 0.000) 31.486 20.002 ( 7.988 7.988 0.000) 11.297 20.866 ( 9.549 9.549 0.000) 13.505 21.472 ( 13.043 13.043 0.000) 18.445 24.137 ( -7.764 -7.764 0.000) 10.980 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 38.647 -15.838 0.000) 41.767 2.228 ( 24.669 12.669 0.000) 27.732 3.383 ( 8.506 8.192 0.000) 11.809 3.493 ( 6.550 9.266 0.000) 11.347 3.865 ( 9.713 9.010 0.000) 13.248 4.460 ( -2.536 9.171 0.000) 9.515 4.696 ( 2.697 -5.713 0.000) 6.318 4.957 ( 17.542 -0.410 0.000) 17.546 6.898 ( 28.615 39.300 0.000) 48.614 7.706 ( -3.129 16.295 0.000) 16.593 8.215 ( 24.025 -7.379 0.000) 25.133 8.826 ( -2.792 -9.460 0.000) 9.864 9.022 ( 14.296 5.634 0.000) 15.366 9.287 ( 19.618 -8.259 0.000) 21.286 10.719 ( -3.513 3.670 0.000) 5.080 11.239 ( 29.967 22.537 0.000) 37.496 11.748 ( 22.115 16.169 0.000) 27.395 13.481 ( 37.637 -7.735 0.000) 38.424 14.295 ( -23.856 -19.031 0.000) 30.517 18.004 ( -24.145 -27.548 0.000) 36.631 20.126 ( 4.901 9.050 0.000) 10.292 20.950 ( -0.239 13.484 0.000) 13.486 21.753 ( 14.386 15.191 0.000) 20.922 23.904 ( -15.480 -2.688 0.000) 15.712 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 33.266 -16.724 0.000) 37.233 2.707 ( 22.820 5.720 0.000) 23.526 3.552 ( -0.868 11.344 0.000) 11.377 3.556 ( 8.880 4.362 0.000) 9.894 4.133 ( 16.938 5.859 0.000) 17.923 4.397 ( -3.047 5.890 0.000) 6.632 4.774 ( 4.769 -7.324 0.000) 8.740 5.271 ( 13.097 -6.923 0.000) 14.814 7.238 ( 5.463 34.521 0.000) 34.951 7.623 ( -5.294 11.836 0.000) 12.966 8.687 ( 22.632 -10.834 0.000) 25.092 8.941 ( 13.594 -11.923 0.000) 18.082 9.357 ( 18.157 1.848 0.000) 18.251 9.754 ( 27.703 -13.137 0.000) 30.660 10.618 ( -6.565 1.105 0.000) 6.657 11.853 ( 31.136 16.047 0.000) 35.028 12.124 ( 13.686 16.291 0.000) 21.277 13.828 ( -22.213 -18.347 0.000) 28.810 14.305 ( 42.749 -20.740 0.000) 47.515 17.508 ( -25.600 -31.406 0.000) 40.518 20.215 ( 4.418 10.342 0.000) 11.246 20.885 ( -5.757 14.610 0.000) 15.703 22.024 ( 12.549 15.958 0.000) 20.301 23.542 ( -20.058 2.349 0.000) 20.195 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 22.359 -9.043 0.000) 24.119 3.116 ( 17.604 1.815 0.000) 17.697 3.485 ( -4.880 9.346 0.000) 10.543 3.703 ( 4.260 1.015 0.000) 4.379 4.376 ( 2.070 0.925 0.000) 2.268 4.469 ( 13.873 -0.037 0.000) 13.873 4.892 ( 8.240 -5.342 0.000) 9.820 5.446 ( 3.677 -10.939 0.000) 11.540 7.234 ( -2.343 24.580 0.000) 24.692 7.495 ( -7.399 9.879 0.000) 12.343 9.091 ( 17.223 -11.888 0.000) 20.927 9.239 ( 13.316 -8.329 0.000) 15.706 9.703 ( 15.902 -3.344 0.000) 16.250 10.401 ( 36.580 -12.158 0.000) 38.547 10.458 ( -9.391 -3.094 0.000) 9.887 12.208 ( -7.247 12.578 0.000) 14.517 12.450 ( 27.928 9.309 0.000) 29.438 13.453 ( -14.453 -14.650 0.000) 20.580 15.122 ( 38.502 -28.237 0.000) 47.746 16.986 ( -26.851 -33.827 0.000) 43.189 20.311 ( 5.259 12.004 0.000) 13.105 20.740 ( -8.234 14.970 0.000) 17.085 22.257 ( 11.182 15.224 0.000) 18.889 23.138 ( -19.762 6.555 0.000) 20.821 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 13.685 -1.061 0.000) 13.726 3.274 ( -5.791 3.183 0.000) 6.608 3.497 ( 10.026 2.502 0.000) 10.334 3.681 ( -6.237 0.656 0.000) 6.272 4.483 ( 7.185 -4.001 0.000) 8.224 4.587 ( -1.484 -5.198 0.000) 5.405 5.142 ( 15.179 -5.025 0.000) 15.989 5.396 ( -8.554 -9.701 0.000) 12.934 7.233 ( 2.943 17.060 0.000) 17.312 7.343 ( -7.349 11.554 0.000) 13.693 9.351 ( 8.389 -10.403 0.000) 13.364 9.408 ( 2.958 -8.115 0.000) 8.638 9.992 ( 13.505 -7.664 0.000) 15.528 10.246 ( -11.851 -6.877 0.000) 13.702 11.155 ( 37.519 -6.395 0.000) 38.060 11.831 ( -28.579 2.041 0.000) 28.651 12.928 ( 19.375 2.891 0.000) 19.590 13.222 ( -11.105 -4.875 0.000) 12.128 15.829 ( 32.556 -32.599 0.000) 46.072 16.435 ( -28.703 -34.397 0.000) 44.800 20.428 ( 6.603 13.724 0.000) 15.230 20.575 ( -8.041 14.816 0.000) 16.857 22.489 ( 12.635 13.121 0.000) 18.215 22.775 ( -16.337 10.094 0.000) 19.204 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 17.030 17.030 0.000) 24.085 2.519 ( 16.145 16.145 0.000) 22.832 3.528 ( 6.733 6.733 0.000) 9.522 3.692 ( 9.017 9.017 0.000) 12.752 4.037 ( 8.368 8.368 0.000) 11.834 4.574 ( 0.513 0.513 0.000) 0.726 4.624 ( -0.495 -0.495 0.000) 0.701 4.993 ( 5.494 5.494 0.000) 7.770 7.667 ( 33.459 33.459 0.000) 47.319 7.957 ( 0.054 0.054 0.000) 0.076 8.168 ( 11.055 11.055 0.000) 15.634 8.517 ( -15.542 -15.542 0.000) 21.979 9.192 ( 11.114 11.114 0.000) 15.718 9.291 ( 7.657 7.657 0.000) 10.829 10.697 ( -5.335 -5.335 0.000) 7.544 11.727 ( 25.572 25.572 0.000) 36.165 12.149 ( 22.151 22.151 0.000) 31.326 13.597 ( 17.799 17.799 0.000) 25.172 13.864 ( -23.509 -23.509 0.000) 33.247 17.446 ( -28.239 -28.239 0.000) 39.937 20.268 ( 5.702 5.702 0.000) 8.064 21.095 ( 1.769 1.769 0.000) 2.501 22.070 ( 15.716 15.716 0.000) 22.225 23.791 ( -8.893 -8.893 0.000) 12.577 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 30.256 -1.903 0.000) 30.316 2.853 ( 16.882 8.800 0.000) 19.038 3.657 ( 5.993 5.284 0.000) 7.990 3.763 ( -2.594 8.094 0.000) 8.499 4.238 ( 11.921 4.232 0.000) 12.650 4.510 ( -5.014 4.543 0.000) 6.766 4.691 ( 6.802 0.597 0.000) 6.828 5.139 ( 7.408 -5.814 0.000) 9.417 7.829 ( -8.435 6.981 0.000) 10.949 7.855 ( -11.928 23.547 0.000) 26.396 8.520 ( 19.346 -4.289 0.000) 19.815 8.636 ( 24.732 -14.139 0.000) 28.489 9.429 ( 10.362 4.335 0.000) 11.232 9.574 ( 22.612 -2.744 0.000) 22.778 10.531 ( -10.852 -9.302 0.000) 14.293 12.242 ( 25.802 22.187 0.000) 34.030 12.535 ( 12.964 23.533 0.000) 26.867 13.399 ( -20.981 -24.318 0.000) 32.118 14.092 ( 29.351 -0.936 0.000) 29.366 16.884 ( -28.129 -30.875 0.000) 41.767 20.372 ( 5.146 5.901 0.000) 7.829 21.055 ( -4.924 2.999 0.000) 5.765 22.355 ( 12.662 16.326 0.000) 20.660 23.558 ( -13.910 -1.298 0.000) 13.970 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( 27.168 -6.666 0.000) 27.974 3.170 ( 14.116 3.489 0.000) 14.540 3.638 ( -8.355 4.921 0.000) 9.697 3.744 ( 1.845 2.640 0.000) 3.221 4.433 ( -1.626 4.093 0.000) 4.404 4.448 ( 7.492 -1.220 0.000) 7.591 4.872 ( 10.815 3.294 0.000) 11.306 5.245 ( 2.597 -9.628 0.000) 9.972 7.610 ( -9.752 11.986 0.000) 15.452 7.661 ( -7.989 5.988 0.000) 9.984 8.886 ( 16.839 -7.902 0.000) 18.601 9.075 ( 16.766 -6.645 0.000) 18.035 9.593 ( 6.628 -7.034 0.000) 9.665 10.188 ( 37.502 -7.587 0.000) 38.262 10.281 ( -13.837 -13.794 0.000) 19.538 12.436 ( -23.878 4.678 0.000) 24.332 12.732 ( 22.603 18.464 0.000) 29.186 13.213 ( 2.357 -4.492 0.000) 5.072 14.692 ( 29.794 -14.698 0.000) 33.222 16.330 ( -27.410 -31.554 0.000) 41.796 20.482 ( 5.983 5.688 0.000) 8.255 20.924 ( -7.705 3.895 0.000) 8.633 22.577 ( 9.928 15.884 0.000) 18.731 23.265 ( -14.775 5.432 0.000) 15.742 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.007 ( 19.250 -4.473 0.000) 19.763 3.294 ( -7.071 -1.156 0.000) 7.165 3.557 ( 5.267 2.980 0.000) 6.052 3.702 ( -5.918 1.381 0.000) 6.077 4.459 ( 3.460 1.498 0.000) 3.770 4.513 ( -0.612 -1.476 0.000) 1.598 5.088 ( 9.812 -0.874 0.000) 9.851 5.231 ( -4.061 -7.374 0.000) 8.419 7.495 ( -1.749 9.010 0.000) 9.179 7.529 ( -4.700 6.762 0.000) 8.235 9.166 ( 10.541 -7.897 0.000) 13.171 9.267 ( 1.727 -5.712 0.000) 5.967 9.745 ( 10.124 -15.626 0.000) 18.619 9.997 ( -14.213 -16.685 0.000) 21.918 10.992 ( 41.552 -9.668 0.000) 42.662 11.792 ( -37.697 -7.504 0.000) 38.436 13.103 ( 13.634 14.482 0.000) 19.890 13.254 ( -1.613 9.242 0.000) 9.382 15.260 ( 27.295 -24.022 0.000) 36.361 15.793 ( -26.575 -29.516 0.000) 39.717 20.613 ( 7.141 5.273 0.000) 8.877 20.765 ( -8.015 4.688 0.000) 9.285 22.770 ( 9.963 14.055 0.000) 17.227 22.991 ( -12.461 10.586 0.000) 16.351 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 15.591 15.591 0.000) 22.049 3.049 ( 10.541 10.541 0.000) 14.908 3.751 ( 3.786 3.786 0.000) 5.354 3.805 ( -4.132 -4.132 0.000) 5.844 4.335 ( 6.343 6.343 0.000) 8.970 4.548 ( -0.832 -0.832 0.000) 1.177 4.801 ( 8.831 8.831 0.000) 12.488 5.062 ( -1.560 -1.560 0.000) 2.206 7.846 ( -4.649 -4.649 0.000) 6.575 7.929 ( -11.846 -11.846 0.000) 16.753 8.570 ( 8.753 8.753 0.000) 12.378 8.702 ( 17.926 17.926 0.000) 25.351 9.471 ( 0.395 0.395 0.000) 0.558 9.693 ( 13.915 13.915 0.000) 19.679 10.279 ( -15.155 -15.155 0.000) 21.433 12.705 ( 23.538 23.538 0.000) 33.288 12.862 ( -26.686 -26.686 0.000) 37.739 13.010 ( 20.211 20.211 0.000) 28.582 14.219 ( 12.071 12.071 0.000) 17.071 16.286 ( -28.999 -28.999 0.000) 41.011 20.471 ( 4.448 4.448 0.000) 6.291 21.038 ( -3.900 -3.900 0.000) 5.515 22.647 ( 12.647 12.647 0.000) 17.886 23.483 ( -6.084 -6.084 0.000) 8.604 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 22.295 2.967 0.000) 22.491 3.247 ( 8.044 3.869 0.000) 8.926 3.659 ( -8.362 -2.380 0.000) 8.694 3.789 ( -0.414 1.473 0.000) 1.530 4.463 ( 5.424 2.813 0.000) 6.110 4.514 ( -1.255 3.574 0.000) 3.788 4.978 ( 7.745 6.020 0.000) 9.809 5.065 ( 1.215 -7.848 0.000) 7.941 7.702 ( -8.679 -1.478 0.000) 8.804 7.716 ( -6.841 -0.408 0.000) 6.854 8.798 ( 12.706 -0.743 0.000) 12.727 9.039 ( 13.495 3.394 0.000) 13.915 9.452 ( -2.320 -6.824 0.000) 7.208 9.958 ( -16.340 -17.357 0.000) 23.838 10.123 ( 29.077 1.433 0.000) 29.112 12.254 ( -32.982 -19.451 0.000) 38.290 13.147 ( 19.925 21.918 0.000) 29.621 13.378 ( 14.267 16.532 0.000) 21.838 14.515 ( 16.696 -3.892 0.000) 17.144 15.737 ( -25.915 -27.867 0.000) 38.055 20.561 ( 4.805 2.840 0.000) 5.582 20.928 ( -6.544 -2.625 0.000) 7.051 22.859 ( 8.881 12.027 0.000) 14.950 23.333 ( -8.349 1.249 0.000) 8.442 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( 19.452 -2.783 0.000) 19.650 3.241 ( -10.531 -3.754 0.000) 11.180 3.606 ( 4.680 2.076 0.000) 5.120 3.727 ( -5.474 0.945 0.000) 5.555 4.519 ( 1.272 3.801 0.000) 4.009 4.529 ( 1.085 2.503 0.000) 2.728 5.081 ( 2.459 -0.529 0.000) 2.515 5.091 ( 0.918 -6.732 0.000) 6.794 7.597 ( -2.073 1.742 0.000) 2.707 7.610 ( -3.259 1.649 0.000) 3.652 9.041 ( 11.004 -4.662 0.000) 11.951 9.189 ( -1.078 -2.214 0.000) 2.462 9.443 ( 5.156 -13.138 0.000) 14.113 9.652 ( -13.821 -16.127 0.000) 21.239 10.801 ( 37.295 -8.477 0.000) 38.246 11.553 ( -37.105 -14.928 0.000) 39.995 13.461 ( 10.674 19.857 0.000) 22.544 13.547 ( 2.245 17.849 0.000) 17.990 14.865 ( 18.413 -16.047 0.000) 24.424 15.261 ( -21.725 -23.905 0.000) 32.302 20.667 ( 5.836 0.887 0.000) 5.903 20.793 ( -6.733 -1.003 0.000) 6.808 23.017 ( 7.390 10.274 0.000) 12.656 23.168 ( -7.985 6.798 0.000) 10.487 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 11.419 11.419 0.000) 16.148 3.285 ( -1.701 -1.701 0.000) 2.406 3.603 ( -1.144 -1.144 0.000) 1.617 3.791 ( -1.398 -1.398 0.000) 1.977 4.536 ( 3.741 3.741 0.000) 5.290 4.566 ( 1.699 1.699 0.000) 2.403 4.960 ( -2.223 -2.223 0.000) 3.143 5.066 ( 1.905 1.905 0.000) 2.694 7.636 ( -3.401 -3.401 0.000) 4.810 7.669 ( -3.342 -3.342 0.000) 4.726 8.846 ( 5.005 5.005 0.000) 7.079 9.151 ( 5.738 5.738 0.000) 8.114 9.316 ( -6.946 -6.946 0.000) 9.823 9.634 ( -14.382 -14.382 0.000) 20.339 10.275 ( 14.565 14.565 0.000) 20.598 11.790 ( -25.851 -25.851 0.000) 36.558 13.558 ( 18.205 18.205 0.000) 25.746 13.703 ( 13.974 13.974 0.000) 19.762 14.507 ( 2.549 2.549 0.000) 3.605 15.229 ( -22.769 -22.769 0.000) 32.200 20.612 ( 2.532 2.532 0.000) 3.580 20.848 ( -4.828 -4.828 0.000) 6.828 23.053 ( 7.623 7.623 0.000) 10.781 23.321 ( -2.177 -2.177 0.000) 3.079 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 13.487 1.217 0.000) 13.542 3.156 ( -10.308 -4.686 0.000) 11.323 3.645 ( 4.305 1.871 0.000) 4.694 3.734 ( -4.092 -0.293 0.000) 4.102 4.589 ( 1.356 3.057 0.000) 3.344 4.591 ( 0.877 3.120 0.000) 3.241 4.973 ( 2.998 -4.567 0.000) 5.463 5.047 ( -3.294 -3.111 0.000) 4.531 7.596 ( -0.499 -1.004 0.000) 1.121 7.612 ( -2.014 -0.960 0.000) 2.231 8.977 ( 7.742 -1.795 0.000) 7.948 9.139 ( -7.772 -4.587 0.000) 9.025 9.276 ( 4.482 -2.399 0.000) 5.084 9.404 ( -8.660 -8.346 0.000) 12.026 10.691 ( 25.869 -1.768 0.000) 25.929 11.245 ( -28.423 -15.310 0.000) 32.284 13.834 ( 8.732 16.344 0.000) 18.531 13.886 ( 3.631 14.650 0.000) 15.094 14.611 ( 8.100 -9.428 0.000) 12.429 14.844 ( -15.539 -17.670 0.000) 23.530 20.671 ( 3.473 -0.108 0.000) 3.475 20.752 ( -4.619 -2.643 0.000) 5.321 23.175 ( 4.924 5.717 0.000) 7.545 23.260 ( -3.730 2.591 0.000) 4.542 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 4.036 4.036 0.000) 5.708 3.059 ( -4.907 -4.907 0.000) 6.939 3.682 ( 1.892 1.892 0.000) 2.676 3.717 ( -1.421 -1.421 0.000) 2.010 4.635 ( 1.229 1.229 0.000) 1.738 4.635 ( 1.162 1.162 0.000) 1.644 4.927 ( 0.126 0.126 0.000) 0.178 4.971 ( -3.751 -3.751 0.000) 5.305 7.581 ( -0.235 -0.235 0.000) 0.332 7.589 ( -1.005 -1.005 0.000) 1.421 8.973 ( 1.504 1.504 0.000) 2.127 9.035 ( -4.560 -4.560 0.000) 6.449 9.281 ( 1.041 1.041 0.000) 1.473 9.307 ( -2.197 -2.197 0.000) 3.108 10.748 ( 7.302 7.302 0.000) 10.326 10.958 ( -13.078 -13.078 0.000) 18.496 14.072 ( 6.851 6.851 0.000) 9.689 14.089 ( 5.113 5.113 0.000) 7.231 14.499 ( -1.338 -1.338 0.000) 1.893 14.574 ( -8.949 -8.949 0.000) 12.656 20.675 ( 0.715 0.715 0.000) 1.011 20.703 ( -2.058 -2.058 0.000) 2.910 23.254 ( 2.494 2.494 0.000) 3.527 23.281 ( -0.247 -0.247 0.000) 0.350 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.000 0.000 34.366) 34.366 0.649 ( 0.000 0.000 34.366) 34.366 1.183 ( 0.000 -0.000 62.925) 62.925 3.178 ( 0.000 0.000 -14.480) 14.480 3.178 ( 0.000 0.000 -14.480) 14.480 3.951 ( 0.000 0.000 6.124) 6.124 3.951 ( 0.000 0.000 6.124) 6.124 4.939 ( 0.000 -0.000 -0.705) 0.705 6.206 ( -0.000 0.000 -22.009) 22.009 7.123 ( -0.000 -0.000 -5.409) 5.409 7.123 ( 0.000 -0.000 -5.409) 5.409 8.517 ( 0.000 0.000 9.287) 9.287 8.517 ( -0.000 0.000 9.287) 9.287 9.171 ( 0.000 0.000 2.055) 2.055 9.492 ( -0.000 -0.000 9.137) 9.137 10.530 ( 0.000 0.000 -0.516) 0.516 10.530 ( -0.000 -0.000 -0.516) 0.516 12.421 ( 0.000 0.000 2.029) 2.029 12.421 ( 0.000 0.000 2.029) 2.029 15.936 ( 0.000 0.000 -3.919) 3.919 19.428 ( 0.000 0.000 0.963) 0.963 19.428 ( 0.000 0.000 0.963) 0.963 24.468 ( 0.000 0.000 2.381) 2.381 25.047 ( 0.000 0.000 0.453) 0.453 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 20.400 0.000 26.565) 33.494 1.163 ( 37.239 0.000 18.067) 41.390 1.657 ( 40.712 0.000 41.722) 58.294 3.210 ( 2.817 0.000 -11.898) 12.227 3.275 ( 3.340 0.000 -9.207) 9.794 4.046 ( 9.894 0.000 4.414) 10.833 4.141 ( 9.040 0.000 -6.147) 10.932 4.854 ( -11.386 0.000 5.329) 12.571 5.135 ( -4.462 0.000 3.989) 5.985 7.151 ( 2.684 0.000 -5.088) 5.752 7.348 ( 18.260 0.000 -0.314) 18.263 8.596 ( 7.770 0.000 8.855) 11.780 8.620 ( 5.334 0.000 10.049) 11.377 9.179 ( 1.371 0.000 1.085) 1.748 9.443 ( 16.610 0.000 -10.517) 19.659 10.523 ( -0.682 0.000 -0.502) 0.846 10.691 ( 14.761 0.000 0.696) 14.778 12.660 ( 23.439 0.000 1.929) 23.519 15.629 ( -12.110 0.000 -6.386) 13.690 17.177 ( 139.024 0.000 -144.980) 200.865 19.350 ( -7.672 0.000 0.958) 7.732 19.570 ( 13.053 0.000 0.724) 13.073 23.179 ( -77.740 0.000 80.248) 111.729 24.491 ( -6.069 0.000 9.947) 11.652 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 27.611 0.000 14.999) 31.422 1.855 ( 30.152 0.000 8.373) 31.293 2.492 ( 38.740 0.000 23.653) 45.390 3.269 ( 2.527 0.000 -6.064) 6.569 3.367 ( 7.653 0.000 -5.950) 9.694 4.212 ( 0.005 0.000 -1.477) 1.477 4.359 ( 21.498 0.000 1.266) 21.535 4.769 ( 1.803 0.000 0.808) 1.976 5.386 ( 21.936 0.000 -12.137) 25.070 7.220 ( 3.837 0.000 -4.231) 5.712 7.829 ( 28.630 0.000 2.050) 28.704 8.758 ( 8.299 0.000 8.907) 12.174 8.812 ( 13.403 0.000 7.703) 15.459 9.270 ( 9.022 0.000 0.764) 9.054 9.955 ( 32.930 0.000 -8.258) 33.949 10.503 ( -1.348 0.000 -0.454) 1.422 11.067 ( 21.560 0.000 1.314) 21.600 13.315 ( 40.900 0.000 1.678) 40.935 15.189 ( -26.392 0.000 -4.570) 26.784 18.737 ( 40.690 0.000 -80.874) 90.533 19.131 ( -14.014 0.000 0.943) 14.046 19.879 ( 15.994 0.000 -2.374) 16.169 22.249 ( -24.590 0.000 62.188) 66.873 24.308 ( -13.203 0.000 6.665) 14.790 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 30.715 0.000 5.371) 31.181 2.345 ( 19.474 0.000 2.908) 19.690 3.116 ( 23.617 0.000 7.557) 24.796 3.299 ( 0.417 0.000 -1.500) 1.557 3.629 ( 18.708 0.000 1.816) 18.796 4.213 ( 1.225 0.000 -0.823) 1.476 4.858 ( 6.243 0.000 -1.626) 6.451 4.879 ( 29.611 0.000 0.009) 29.611 5.852 ( 21.504 0.000 -12.302) 24.774 7.287 ( 2.462 0.000 -3.092) 3.953 8.433 ( 30.700 0.000 2.971) 30.844 8.949 ( 11.600 0.000 9.420) 14.943 9.111 ( 16.123 0.000 6.169) 17.263 9.570 ( 20.847 0.000 1.435) 20.896 10.469 ( -2.136 0.000 -0.348) 2.164 10.700 ( 40.685 0.000 -4.743) 40.961 11.499 ( 20.664 0.000 0.389) 20.668 14.225 ( 48.826 0.000 1.372) 48.845 14.653 ( -26.587 0.000 -5.553) 27.161 18.805 ( -18.361 0.000 0.914) 18.384 19.252 ( 15.962 0.000 -46.023) 48.712 20.137 ( 8.701 0.000 -3.266) 9.293 21.986 ( -4.740 0.000 42.439) 42.703 23.963 ( -20.933 0.000 4.332) 21.377 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 27.524 0.000 0.072) 27.524 2.659 ( 12.711 0.000 0.154) 12.712 3.285 ( -1.709 0.000 0.430) 1.763 3.485 ( 14.397 0.000 -3.292) 14.769 4.028 ( 18.431 0.000 1.877) 18.526 4.305 ( 9.590 0.000 3.424) 10.183 4.993 ( 6.923 0.000 -0.381) 6.934 5.494 ( 31.186 0.000 0.087) 31.186 6.141 ( 6.247 0.000 -9.482) 11.355 7.299 ( -1.653 0.000 -1.937) 2.546 9.008 ( 26.299 0.000 3.217) 26.495 9.243 ( 17.373 0.000 10.587) 20.345 9.437 ( 16.212 0.000 4.573) 16.845 10.068 ( 28.343 0.000 1.461) 28.381 10.415 ( -3.370 0.000 -0.125) 3.372 11.529 ( 41.221 0.000 -3.127) 41.339 11.849 ( 13.444 0.000 -1.004) 13.481 14.150 ( -23.519 0.000 -6.180) 24.317 15.200 ( 47.859 0.000 1.100) 47.872 18.410 ( -21.118 0.000 0.872) 21.136 19.479 ( 8.209 0.000 -29.095) 30.231 20.207 ( -1.480 0.000 -1.002) 1.788 21.989 ( 3.927 0.000 27.897) 28.172 23.506 ( -24.025 0.000 3.183) 24.234 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( 9.024 0.000 -0.623) 9.046 3.073 ( 20.644 0.000 -2.482) 20.792 3.233 ( -3.519 0.000 0.718) 3.592 3.666 ( 3.012 0.000 -4.992) 5.830 4.341 ( 14.881 0.000 -7.022) 16.454 4.585 ( 14.538 0.000 8.248) 16.715 5.141 ( 9.047 0.000 2.701) 9.442 6.091 ( 28.155 0.000 0.240) 28.156 6.099 ( -9.625 0.000 -5.337) 11.006 7.207 ( -7.944 0.000 -0.960) 8.002 9.464 ( 18.965 0.000 4.860) 19.578 9.578 ( 14.462 0.000 9.457) 17.279 9.744 ( 14.353 0.000 3.117) 14.687 10.329 ( -5.365 0.000 0.288) 5.372 10.670 ( 31.323 0.000 0.609) 31.329 11.969 ( -1.053 0.000 -2.349) 2.574 12.317 ( 35.515 0.000 -2.722) 35.619 13.724 ( -19.238 0.000 -6.429) 20.283 16.097 ( 41.563 0.000 0.911) 41.573 17.965 ( -23.667 0.000 0.825) 23.681 19.616 ( 6.210 0.000 -18.907) 19.900 20.102 ( -8.150 0.000 -0.815) 8.191 22.116 ( 8.537 0.000 17.913) 19.843 23.038 ( -22.226 0.000 3.936) 22.571 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( 6.801 0.000 -0.360) 6.811 3.147 ( -5.128 0.000 0.260) 5.134 3.415 ( 13.764 0.000 -3.927) 14.313 3.621 ( -6.754 0.000 -4.783) 8.276 4.615 ( 11.201 0.000 -4.095) 11.926 4.740 ( -0.110 0.000 1.157) 1.162 5.415 ( 18.475 0.000 4.038) 18.911 5.804 ( -18.666 0.000 -0.421) 18.670 6.598 ( 22.442 0.000 0.138) 22.442 6.976 ( -15.303 0.000 -0.260) 15.305 9.737 ( 7.926 0.000 6.510) 10.257 9.772 ( 4.331 0.000 7.815) 8.935 10.001 ( 11.384 0.000 1.898) 11.541 10.196 ( -8.158 0.000 0.953) 8.213 11.281 ( 28.920 0.000 -0.619) 28.927 11.768 ( -18.501 0.000 -1.767) 18.585 12.933 ( 25.860 0.000 -4.309) 26.217 13.362 ( -18.354 0.000 -5.853) 19.264 16.848 ( 33.912 0.000 0.815) 33.921 17.458 ( -27.656 0.000 0.797) 27.667 19.748 ( 7.474 0.000 -10.923) 13.235 19.919 ( -9.434 0.000 -4.420) 10.418 22.329 ( 12.975 0.000 11.211) 17.148 22.636 ( -17.909 0.000 6.652) 19.105 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 5.293 5.293 32.338) 33.193 1.256 ( 15.316 15.316 32.534) 39.085 2.254 ( 36.680 36.680 18.312) 55.011 3.240 ( 0.365 0.365 -4.748) 4.776 3.303 ( 5.787 5.787 -12.821) 15.210 4.178 ( 10.357 10.357 3.747) 15.119 4.203 ( 5.409 5.409 -4.037) 8.650 4.769 ( -5.470 -5.470 5.002) 9.212 5.173 ( 9.552 9.552 -6.982) 15.206 7.276 ( 7.166 7.166 -5.876) 11.715 7.416 ( 11.228 11.228 2.134) 16.022 8.619 ( 4.996 4.996 9.538) 11.870 8.720 ( 6.034 6.034 8.479) 12.030 9.170 ( -0.738 -0.738 1.178) 1.574 9.618 ( 18.240 18.240 -11.642) 28.301 10.631 ( 4.044 4.044 1.437) 5.896 10.735 ( 10.204 10.204 -0.304) 14.434 12.535 ( 6.036 6.036 1.388) 8.648 15.476 ( -16.094 -16.094 -3.956) 23.101 18.228 ( 63.185 63.185 -113.124) 144.159 19.177 ( -12.358 -12.358 0.932) 17.502 19.793 ( 16.695 16.695 -0.726) 23.621 22.697 ( -32.761 -32.761 73.998) 87.306 24.452 ( -4.348 -4.348 8.743) 10.689 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 33.013 -19.513 15.654) 41.420 1.698 ( 27.475 4.281 24.711) 37.200 2.835 ( 20.786 19.359 5.006) 28.843 3.302 ( 5.949 3.924 1.147) 7.218 3.438 ( 7.638 6.772 -9.783) 14.139 4.267 ( 0.402 5.603 -1.295) 5.764 4.473 ( 19.885 8.389 1.176) 21.615 4.731 ( 1.829 -2.944 -0.089) 3.467 5.562 ( 27.321 19.291 -11.163) 35.259 7.356 ( 2.827 12.713 -4.323) 13.723 7.821 ( 25.911 -0.354 2.982) 26.084 8.791 ( 11.568 2.731 9.870) 15.450 8.842 ( 5.882 4.453 5.788) 9.377 9.215 ( 7.643 -6.355 1.192) 10.011 10.123 ( 30.812 16.623 -8.951) 36.136 10.630 ( -1.292 10.737 1.247) 10.886 11.098 ( 22.058 4.201 0.716) 22.466 13.000 ( 36.810 -18.775 0.817) 41.330 15.052 ( -24.754 -13.296 -4.877) 28.519 18.888 ( -15.772 -17.852 -0.234) 23.823 19.116 ( 27.587 26.375 -64.829) 75.229 20.145 ( 16.878 21.195 -4.992) 27.550 22.202 ( -16.024 -4.087 55.602) 58.009 24.293 ( -12.046 -1.926 6.827) 13.979 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 31.082 -14.332 3.512) 34.407 2.266 ( 27.290 -0.368 15.937) 31.605 3.151 ( 13.003 4.540 -2.788) 14.052 3.406 ( 3.479 7.925 2.748) 9.081 3.664 ( 15.962 4.032 -2.067) 16.593 4.252 ( -0.777 3.648 -3.367) 5.025 4.816 ( 6.256 -3.400 -0.456) 7.135 4.932 ( 24.134 2.889 -0.609) 24.313 6.127 ( 25.906 26.867 -9.602) 38.537 7.400 ( 1.255 10.747 -3.025) 11.235 8.375 ( 28.513 -5.566 3.304) 29.238 8.936 ( 6.813 -1.457 5.693) 8.997 9.094 ( 16.884 -0.562 8.607) 18.960 9.507 ( 20.681 -7.032 2.160) 21.950 10.574 ( -0.898 8.998 -0.035) 9.043 10.829 ( 35.858 12.933 -4.633) 38.400 11.542 ( 21.276 5.015 0.140) 21.859 13.873 ( 48.287 -27.045 0.347) 55.347 14.541 ( -25.696 -11.000 -5.724) 28.532 18.529 ( -19.837 -23.013 0.802) 30.393 19.497 ( 12.981 18.813 -39.283) 45.449 20.405 ( 8.271 21.992 -4.481) 23.920 22.027 ( -2.644 3.839 38.743) 39.022 23.970 ( -19.944 0.453 4.748) 20.506 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 24.078 -10.777 -1.285) 26.411 2.740 ( 20.581 4.351 7.224) 22.242 3.323 ( 2.036 4.209 -2.343) 5.230 3.515 ( 9.385 3.211 -0.850) 9.956 4.039 ( 19.606 1.471 0.103) 19.661 4.279 ( 5.201 -1.401 -0.925) 5.465 4.944 ( 6.342 -4.099 1.409) 7.682 5.392 ( 20.750 -6.864 -1.578) 21.912 6.501 ( 11.207 29.988 -7.137) 32.800 7.392 ( -2.426 8.710 -1.921) 9.243 8.920 ( 25.436 -9.037 3.299) 27.194 9.146 ( 13.818 -7.336 5.339) 16.530 9.450 ( 18.308 0.668 8.381) 20.146 9.999 ( 28.016 -7.438 1.694) 29.036 10.523 ( -3.467 8.623 1.289) 9.383 11.586 ( 38.236 6.352 -3.809) 38.946 11.899 ( 13.427 5.718 -1.039) 14.630 14.049 ( -23.139 -10.011 -6.293) 25.985 14.845 ( 47.844 -29.413 0.057) 56.162 18.106 ( -22.477 -26.094 0.751) 34.448 19.696 ( 7.973 17.173 -25.643) 31.876 20.464 ( -1.950 21.260 -1.015) 21.373 22.055 ( 4.546 6.393 25.478) 26.658 23.529 ( -23.342 2.316 3.526) 23.720 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.825 ( 14.223 -4.450 -1.380) 14.966 3.112 ( 16.730 3.215 0.845) 17.057 3.296 ( -3.118 6.079 -1.007) 6.906 3.663 ( 2.853 -0.093 -4.495) 5.325 4.339 ( 12.464 -0.210 -6.331) 13.982 4.536 ( 16.279 -3.829 7.211) 18.212 5.074 ( 7.748 -5.693 3.656) 10.286 5.692 ( 7.073 -15.693 -1.564) 17.284 6.643 ( 6.254 28.782 -3.637) 29.677 7.293 ( -7.533 8.019 -1.182) 11.065 9.356 ( 17.460 -11.739 3.457) 21.321 9.429 ( 12.902 -8.986 4.161) 16.265 9.803 ( 16.559 2.801 7.471) 18.381 10.432 ( -5.007 6.946 2.049) 8.804 10.608 ( 31.701 -6.123 0.906) 32.299 12.012 ( -2.259 4.906 -2.151) 5.814 12.320 ( 33.319 1.040 -3.339) 33.502 13.633 ( -18.449 -8.953 -6.456) 21.499 15.740 ( 41.424 -30.435 -0.116) 51.403 17.635 ( -24.893 -28.600 0.552) 37.919 19.841 ( 7.009 18.009 -16.814) 25.615 20.354 ( -8.233 20.742 -0.270) 22.318 22.186 ( 8.344 6.934 16.422) 19.682 23.074 ( -21.679 3.645 3.989) 22.342 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.046 ( 8.726 1.234 -0.644) 8.836 3.189 ( -5.739 3.808 -0.100) 6.888 3.424 ( 12.525 1.196 -3.731) 13.123 3.619 ( -6.580 -0.082 -5.123) 8.340 4.585 ( 10.795 -2.796 -1.822) 11.299 4.710 ( -0.154 -2.721 2.101) 3.441 5.320 ( 16.607 -8.031 4.253) 18.931 5.631 ( -11.815 -12.668 0.713) 17.338 6.835 ( 12.675 18.616 -1.395) 22.565 7.094 ( -12.169 10.473 -0.934) 16.082 9.595 ( 6.428 -12.610 3.206) 14.512 9.612 ( 4.654 -10.285 3.457) 11.807 10.093 ( 12.341 4.462 5.883) 14.381 10.297 ( -8.354 5.915 3.921) 10.961 11.246 ( 30.814 -3.284 -0.559) 30.993 11.775 ( -20.671 1.144 -1.642) 20.768 12.898 ( 24.168 -2.815 -4.571) 24.757 13.295 ( -16.862 -6.231 -5.888) 18.916 16.490 ( 33.980 -30.903 -0.065) 45.931 17.107 ( -28.372 -30.349 0.224) 41.547 19.990 ( 8.207 19.530 -9.507) 23.220 20.169 ( -9.619 20.449 -3.478) 22.865 22.390 ( 12.336 6.164 10.419) 17.284 22.684 ( -17.258 4.878 6.330) 19.019 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 12.007 12.007 27.419) 32.251 1.959 ( 18.741 18.741 19.408) 32.850 3.105 ( 9.599 9.599 -6.260) 14.949 3.429 ( 7.718 7.718 6.266) 12.586 3.600 ( 8.664 8.664 -10.482) 16.125 4.370 ( 1.003 1.003 -6.409) 6.564 4.643 ( 11.339 11.339 0.650) 16.048 4.714 ( 2.316 2.316 1.646) 3.666 6.141 ( 35.691 35.691 -8.051) 51.113 7.634 ( 10.089 10.089 -7.806) 16.264 7.869 ( 9.308 9.308 7.543) 15.171 8.877 ( 5.342 5.342 7.531) 10.667 9.006 ( 8.321 8.321 5.665) 13.060 9.042 ( -4.457 -4.457 2.638) 6.833 10.556 ( 23.574 23.574 -8.928) 34.514 10.803 ( 6.070 6.070 3.606) 9.311 11.318 ( 18.473 18.473 -0.231) 26.126 12.934 ( 14.079 14.079 0.480) 19.916 14.695 ( -21.474 -21.474 -5.550) 30.872 18.475 ( -22.353 -22.353 0.719) 31.620 19.571 ( 17.551 17.551 -42.388) 49.121 20.567 ( 18.803 18.803 -7.757) 27.700 22.126 ( -2.584 -2.584 42.493) 42.650 24.200 ( -8.141 -8.141 6.449) 13.196 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 31.735 -8.671 17.155) 37.102 2.385 ( 22.892 10.425 15.040) 29.308 3.287 ( 9.120 8.299 -6.866) 14.114 3.566 ( 5.038 8.251 4.160) 10.525 3.790 ( 11.754 8.009 -7.392) 16.029 4.319 ( -3.744 1.453 -10.839) 11.559 4.779 ( 4.476 1.227 4.772) 6.657 4.955 ( 16.836 0.110 -0.228) 16.838 6.822 ( 28.495 39.574 -7.016) 49.268 7.682 ( -1.697 16.818 -3.571) 17.276 8.230 ( 22.500 -8.375 3.368) 24.243 8.832 ( -2.245 -11.468 0.481) 11.696 9.143 ( 14.274 6.115 10.875) 18.959 9.332 ( 19.320 -6.632 4.763) 20.974 10.732 ( -2.020 4.611 1.403) 5.226 11.189 ( 29.439 22.112 -5.091) 37.169 11.745 ( 21.869 16.005 -0.373) 27.102 13.480 ( 37.357 -7.658 -0.008) 38.134 14.233 ( -24.101 -19.257 -6.144) 31.455 18.010 ( -24.218 -27.706 0.559) 36.803 19.839 ( 10.307 14.144 -27.772) 32.826 20.836 ( 7.540 18.389 -4.312) 20.337 22.126 ( 2.901 6.106 29.245) 30.016 23.957 ( -16.102 -2.622 5.228) 17.131 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 28.873 -10.446 6.837) 31.457 2.827 ( 20.533 4.912 10.691) 23.665 3.447 ( 5.205 7.011 -5.695) 10.425 3.624 ( 2.210 7.995 1.164) 8.376 4.100 ( 18.700 4.458 -3.218) 19.491 4.271 ( -0.132 0.520 -8.989) 9.005 4.872 ( 4.638 -2.205 6.825) 8.541 5.263 ( 13.082 -6.122 -0.889) 14.471 7.165 ( 6.220 34.014 -6.655) 35.212 7.615 ( -4.996 12.897 -1.602) 13.923 8.680 ( 21.458 -13.661 0.527) 25.443 8.958 ( 14.115 -12.969 1.651) 19.239 9.470 ( 17.371 1.550 10.120) 20.164 9.788 ( 26.963 -11.365 3.657) 29.488 10.649 ( -5.733 2.070 3.414) 6.986 11.804 ( 31.351 15.635 -4.982) 35.386 12.114 ( 13.398 16.335 -1.023) 21.151 13.762 ( -22.266 -18.412 -6.504) 29.616 14.300 ( 42.536 -20.680 -0.479) 47.299 17.512 ( -25.694 -31.594 0.403) 40.725 20.016 ( 8.073 13.405 -19.182) 24.756 20.874 ( -3.050 16.813 0.163) 17.088 22.230 ( 6.860 10.812 18.556) 22.545 23.584 ( -20.383 2.534 4.132) 20.952 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 20.721 -6.337 0.930) 21.688 3.178 ( 14.210 3.156 4.920) 15.365 3.444 ( -3.832 7.352 -3.725) 9.090 3.681 ( 1.405 2.742 -3.106) 4.375 4.336 ( 7.520 0.167 -3.000) 8.098 4.482 ( 16.602 -0.819 1.588) 16.698 4.967 ( 5.906 -3.885 6.538) 9.629 5.442 ( 4.046 -10.221 -0.307) 10.997 7.183 ( -1.113 24.112 -4.712) 24.594 7.487 ( -7.637 10.416 -1.166) 12.968 9.061 ( 16.537 -15.875 -1.769) 22.992 9.260 ( 12.868 -8.709 1.691) 15.630 9.799 ( 15.232 -4.111 8.779) 18.055 10.409 ( 31.076 -9.643 1.380) 32.567 10.518 ( -3.830 -2.816 5.697) 7.420 12.190 ( -7.054 12.704 -1.765) 14.638 12.408 ( 27.614 8.968 -4.388) 29.364 13.389 ( -14.196 -14.402 -6.332) 21.191 15.115 ( 38.446 -28.225 -0.744) 47.700 16.987 ( -27.024 -33.991 0.145) 43.424 20.177 ( 8.360 13.886 -12.882) 20.704 20.748 ( -8.701 15.933 0.849) 18.173 22.382 ( 8.378 12.388 12.064) 19.214 23.180 ( -19.450 6.525 4.088) 20.919 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 13.577 -1.375 -1.213) 13.701 3.262 ( -7.347 2.368 -1.218) 7.815 3.476 ( 9.024 4.037 -2.008) 10.088 3.635 ( -5.773 2.289 -4.391) 7.606 4.525 ( 9.579 -2.509 3.300) 10.437 4.647 ( -0.765 -3.195 4.523) 5.590 5.168 ( 13.590 -5.919 3.305) 15.187 5.403 ( -7.898 -9.664 1.139) 12.533 7.203 ( 3.795 16.622 -2.840) 17.284 7.326 ( -7.869 11.495 -1.664) 14.029 9.323 ( 9.234 -13.902 -2.076) 16.818 9.406 ( 1.387 -10.133 -0.326) 10.233 10.077 ( 12.878 -7.060 7.988) 16.718 10.313 ( -10.742 -5.434 6.698) 13.776 11.157 ( 36.583 -5.757 0.328) 37.034 11.819 ( -28.072 2.178 -1.212) 28.183 12.880 ( 19.004 2.958 -4.882) 19.843 13.166 ( -10.678 -4.464 -5.641) 12.874 15.822 ( 32.681 -32.642 -0.665) 46.195 16.432 ( -28.928 -34.504 -0.274) 45.027 20.355 ( 9.552 14.828 -7.148) 19.031 20.554 ( -10.253 15.529 -2.090) 18.725 22.571 ( 10.926 11.675 8.108) 17.928 22.831 ( -15.308 9.535 5.458) 18.843 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 15.835 15.835 22.265) 31.580 2.642 ( 14.741 14.741 12.080) 24.094 3.449 ( 7.312 7.312 -6.421) 12.173 3.740 ( 8.202 8.202 3.305) 12.061 3.957 ( 8.769 8.769 -8.700) 15.148 4.303 ( -1.383 -1.383 -15.219) 15.344 4.842 ( 2.471 2.471 9.933) 10.530 4.997 ( 5.856 5.856 0.364) 8.290 7.570 ( 30.605 30.605 -7.638) 43.951 8.039 ( 9.874 9.874 -11.513) 18.097 8.073 ( 2.073 2.073 9.571) 10.010 8.509 ( -15.234 -15.234 -0.815) 21.559 9.332 ( 11.569 11.569 12.587) 20.643 9.339 ( 7.192 7.192 4.735) 11.219 10.729 ( -4.362 -4.362 3.471) 7.078 11.671 ( 25.548 25.548 -5.803) 36.593 12.144 ( 22.023 22.023 -0.606) 31.151 13.599 ( 17.797 17.797 0.152) 25.169 13.799 ( -23.628 -23.628 -6.519) 34.045 17.449 ( -28.355 -28.355 0.277) 40.101 20.064 ( 9.073 9.073 -19.539) 23.376 21.077 ( 5.594 5.594 -0.178) 7.913 22.278 ( 9.092 9.092 18.370) 22.423 23.841 ( -9.211 -9.211 4.903) 13.918 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 25.867 1.955 16.380) 30.679 2.950 ( 15.691 7.550 9.433) 19.804 3.557 ( 2.814 3.710 -7.467) 8.800 3.815 ( -0.466 9.435 2.406) 9.748 4.180 ( 12.700 2.871 -5.423) 14.104 4.321 ( 4.143 5.473 -12.279) 14.067 4.873 ( 1.876 1.987 11.117) 11.448 5.152 ( 7.727 -4.671 1.204) 9.109 7.750 ( -8.191 19.931 -5.190) 22.165 7.891 ( -11.153 15.287 -0.062) 18.923 8.419 ( 17.127 -11.295 -6.624) 21.559 8.636 ( 25.448 -15.480 -1.066) 29.806 9.490 ( 7.975 -0.421 4.494) 9.164 9.677 ( 22.601 2.101 10.682) 25.086 10.585 ( -9.642 -7.983 5.601) 13.714 12.190 ( 26.124 22.247 -5.386) 34.733 12.525 ( 12.623 23.441 -1.011) 26.643 13.334 ( -20.652 -24.112 -6.431) 32.392 14.091 ( 29.213 -0.663 -0.026) 29.221 16.885 ( -28.200 -30.980 0.099) 41.893 20.225 ( 7.606 8.091 -14.078) 17.931 21.082 ( -4.200 4.171 2.551) 6.446 22.471 ( 9.695 12.839 10.988) 19.483 23.601 ( -14.216 -1.438 4.206) 14.895 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 22.861 -2.261 7.922) 24.300 3.236 ( 11.620 2.725 5.664) 13.211 3.536 ( -3.942 2.011 -6.866) 8.168 3.789 ( -1.841 7.040 1.131) 7.364 4.354 ( 6.716 1.697 -1.685) 7.129 4.503 ( 10.123 2.425 -0.605) 10.427 4.943 ( 5.681 1.547 7.177) 9.283 5.261 ( 2.657 -8.185 1.661) 8.764 7.555 ( -8.324 12.272 -4.223) 15.419 7.678 ( -9.576 8.059 0.255) 12.519 8.764 ( 16.589 -12.810 -8.775) 22.722 9.085 ( 15.943 -8.213 -1.436) 17.991 9.634 ( 7.222 -11.177 3.477) 13.753 10.253 ( 34.296 -4.514 6.829) 35.259 10.362 ( -11.986 -12.183 7.829) 18.799 12.410 ( -23.982 3.463 -2.600) 24.370 12.689 ( 22.700 18.692 -4.458) 29.741 13.167 ( 3.160 -2.682 -4.552) 6.157 14.689 ( 29.694 -14.355 -0.290) 32.983 16.329 ( -27.490 -31.574 -0.043) 41.865 20.381 ( 8.249 7.049 -9.688) 14.546 20.945 ( -8.771 4.114 1.836) 9.860 22.653 ( 8.584 13.888 7.375) 17.915 23.305 ( -14.758 5.227 3.905) 16.136 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( 16.438 -2.120 1.128) 16.613 3.267 ( -9.027 -1.374 -2.131) 9.377 3.566 ( 7.790 4.475 0.805) 9.020 3.714 ( -5.956 4.994 -0.127) 7.774 4.501 ( 7.282 0.145 5.093) 8.888 4.596 ( -0.991 -1.661 6.205) 6.500 5.101 ( 9.054 -0.973 1.979) 9.319 5.245 ( -4.367 -6.450 1.633) 7.959 7.464 ( -0.707 9.264 -2.894) 9.731 7.520 ( -5.904 7.505 -1.246) 9.630 9.056 ( 12.177 -12.504 -8.443) 19.389 9.215 ( -2.336 -9.053 -5.511) 10.853 9.828 ( 12.430 -16.334 7.012) 21.691 10.096 ( -13.746 -14.947 8.776) 22.122 11.011 ( 39.544 -8.527 2.233) 40.515 11.779 ( -36.461 -7.510 -1.139) 37.244 13.062 ( 13.698 15.080 -4.157) 20.792 13.214 ( -1.580 10.282 -4.069) 11.170 15.257 ( 27.316 -23.747 -0.370) 36.197 15.791 ( -26.671 -29.389 -0.229) 39.688 20.557 ( 9.477 5.951 -5.369) 12.412 20.754 ( -10.046 4.885 -1.204) 11.236 22.825 ( 9.202 12.908 5.483) 16.774 23.035 ( -12.051 10.034 4.348) 16.273 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 14.953 14.953 19.254) 28.599 3.122 ( 9.284 9.284 6.999) 14.878 3.590 ( -0.553 -0.553 -9.367) 9.400 3.925 ( 1.261 1.261 6.042) 6.300 4.270 ( 6.736 6.736 -6.891) 11.757 4.456 ( 6.578 6.578 -7.005) 11.646 4.928 ( 3.345 3.345 9.907) 10.978 5.099 ( -0.355 -0.355 3.580) 3.615 7.880 ( -4.741 -4.741 3.611) 7.615 7.934 ( -11.609 -11.609 0.461) 16.424 8.402 ( 8.054 8.054 -15.278) 19.056 8.625 ( 16.054 16.054 -7.795) 24.005 9.465 ( -2.068 -2.068 -0.296) 2.939 9.842 ( 13.861 13.861 13.244) 23.657 10.365 ( -13.326 -13.326 8.300) 20.593 12.656 ( 22.940 22.940 -5.027) 32.829 12.806 ( -25.102 -25.102 -5.581) 35.936 13.000 ( 20.116 20.116 -1.069) 28.468 14.222 ( 12.171 12.171 0.373) 17.216 16.286 ( -29.004 -29.004 -0.007) 41.018 20.361 ( 6.096 6.096 -10.498) 13.584 21.071 ( -4.260 -4.260 2.977) 6.720 22.715 ( 11.113 11.113 6.595) 17.044 23.521 ( -6.326 -6.326 3.796) 9.718 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.647 ( 18.610 5.605 14.718) 24.380 3.284 ( 4.838 1.762 2.742) 5.833 3.558 ( -0.627 0.911 -4.362) 4.500 3.901 ( -3.220 3.233 6.157) 7.663 4.407 ( 6.412 3.587 -3.839) 8.290 4.555 ( 3.346 2.322 1.870) 4.481 5.015 ( 5.160 4.888 4.382) 8.350 5.119 ( 1.626 -5.640 5.141) 7.802 7.679 ( -8.894 1.188 -1.160) 9.048 7.753 ( -8.332 -1.335 2.555) 8.817 8.612 ( 11.945 -1.503 -15.713) 19.795 8.974 ( 14.225 -2.132 -8.459) 16.687 9.407 ( -2.442 -11.109 -2.866) 11.730 10.078 ( -14.856 -15.233 10.108) 23.557 10.240 ( 26.036 3.465 10.952) 28.458 12.215 ( -31.518 -18.974 -3.724) 36.976 13.112 ( 20.346 22.416 -3.615) 30.488 13.360 ( 13.948 17.156 -1.710) 22.177 14.519 ( 16.645 -3.602 0.393) 17.035 15.737 ( -25.870 -27.770 0.043) 37.954 20.483 ( 6.380 3.810 -7.515) 10.568 20.945 ( -7.754 -3.211 1.388) 8.507 22.906 ( 8.222 11.085 4.643) 14.561 23.368 ( -8.464 0.991 3.429) 9.186 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 15.035 0.692 6.752) 16.495 3.231 ( -8.853 -1.821 0.089) 9.039 3.644 ( 7.818 3.287 3.714) 9.259 3.799 ( -6.880 2.888 4.884) 8.917 4.522 ( 4.942 1.754 1.693) 5.511 4.583 ( -0.806 0.304 4.367) 4.451 5.105 ( 3.299 0.227 3.100) 4.532 5.139 ( -0.140 -4.006 4.464) 6.000 7.579 ( -1.358 2.789 -1.509) 3.449 7.616 ( -4.795 2.085 0.089) 5.230 8.849 ( 11.498 -7.495 -14.995) 20.328 9.045 ( -6.534 -7.997 -12.837) 16.475 9.501 ( 12.043 -14.930 3.791) 19.553 9.780 ( -14.864 -15.525 8.756) 23.209 10.853 ( 34.179 -6.330 5.380) 35.174 11.551 ( -34.848 -13.656 0.103) 37.428 13.432 ( 10.958 20.440 -2.871) 23.369 13.524 ( 1.976 18.480 -2.318) 18.729 14.867 ( 18.346 -15.732 0.260) 24.169 15.263 ( -21.671 -23.683 0.143) 32.102 20.621 ( 7.535 1.190 -4.465) 8.839 20.781 ( -8.370 -1.293 -1.326) 8.573 23.055 ( 7.089 9.649 3.765) 12.552 23.202 ( -7.899 6.403 3.400) 10.722 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 10.638 10.638 16.363) 22.227 3.286 ( -1.995 -1.995 0.555) 2.875 3.598 ( 3.550 3.550 1.867) 5.356 3.907 ( -2.417 -2.417 8.656) 9.307 4.488 ( 4.239 4.239 -4.698) 7.616 4.590 ( 1.215 1.215 2.481) 3.017 5.045 ( -1.200 -1.200 8.435) 8.604 5.104 ( 2.679 2.679 3.969) 5.487 7.643 ( -3.431 -3.431 0.753) 4.910 7.683 ( -3.911 -3.911 1.596) 5.757 8.665 ( 4.988 4.988 -17.110) 18.508 8.984 ( 0.824 0.824 -16.351) 16.392 9.217 ( -5.914 -5.914 -5.493) 10.007 9.779 ( -14.576 -14.576 9.263) 22.599 10.412 ( 14.139 14.139 12.493) 23.578 11.778 ( -23.842 -23.842 -0.958) 33.731 13.532 ( 18.638 18.638 -2.612) 26.487 13.690 ( 13.958 13.958 -1.281) 19.781 14.515 ( 2.632 2.632 0.766) 3.800 15.231 ( -22.630 -22.630 0.289) 32.005 20.551 ( 3.434 3.434 -5.806) 7.569 20.849 ( -5.803 -5.803 -0.134) 8.208 23.088 ( 7.216 7.216 3.394) 10.755 23.351 ( -2.348 -2.348 2.988) 4.468 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( 10.079 3.345 12.013) 16.034 3.200 ( -6.546 -1.444 5.030) 8.380 3.698 ( 6.053 2.215 5.257) 8.317 3.821 ( -5.790 -0.586 7.546) 9.529 4.564 ( 3.114 2.264 -2.077) 4.374 4.601 ( -0.427 1.151 0.861) 1.500 5.060 ( 2.314 -2.531 8.747) 9.395 5.111 ( -1.873 -1.213 6.536) 6.907 7.598 ( -0.609 -0.336 0.127) 0.707 7.618 ( -2.416 -1.122 0.628) 2.736 8.773 ( 5.840 -0.449 -17.868) 18.803 8.903 ( -6.992 -5.812 -18.146) 20.297 9.271 ( 9.286 -7.780 -2.768) 12.427 9.502 ( -13.103 -12.293 3.963) 18.398 10.791 ( 22.943 0.489 9.547) 24.855 11.283 ( -25.456 -12.712 4.046) 28.740 13.815 ( 8.992 16.714 -1.901) 19.074 13.871 ( 3.476 14.891 -1.484) 15.363 14.619 ( 8.032 -9.253 0.763) 12.276 14.850 ( -15.409 -17.490 0.560) 23.317 20.629 ( 4.489 0.091 -4.046) 6.044 20.731 ( -5.706 -3.113 -2.087) 6.827 23.204 ( 4.780 5.421 2.881) 7.780 23.288 ( -3.760 2.366 2.780) 5.241 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( 3.614 3.614 13.582) 14.512 3.165 ( -2.280 -2.280 10.550) 11.032 3.740 ( 2.250 2.250 5.836) 6.647 3.788 ( -2.324 -2.324 6.989) 7.723 4.604 ( 1.488 1.488 -2.902) 3.585 4.617 ( 0.220 0.220 -1.660) 1.689 5.037 ( 0.390 0.390 11.072) 11.086 5.069 ( -2.434 -2.434 10.008) 10.583 7.587 ( -0.255 -0.255 0.629) 0.725 7.595 ( -0.950 -0.950 0.538) 1.447 8.795 ( 1.599 1.599 -17.255) 17.403 8.826 ( -2.086 -2.086 -18.409) 18.644 9.198 ( 0.715 0.715 -8.173) 8.235 9.294 ( -8.241 -8.241 -3.992) 12.320 10.871 ( 7.090 7.090 11.465) 15.230 11.051 ( -10.552 -10.552 8.960) 17.406 14.059 ( 7.011 7.011 -1.370) 10.009 14.077 ( 5.142 5.142 -1.234) 7.375 14.509 ( -1.337 -1.337 0.932) 2.108 14.583 ( -8.854 -8.854 0.831) 12.550 20.638 ( 1.008 1.008 -3.624) 3.894 20.673 ( -2.487 -2.487 -2.955) 4.594 23.279 ( 2.401 2.401 2.506) 4.221 23.306 ( -0.315 -0.315 2.486) 2.526 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 0.000 32.595) 32.595 1.275 ( 0.000 0.000 32.595) 32.595 2.337 ( 0.000 0.000 60.497) 60.497 2.835 ( -0.000 0.000 -21.631) 21.631 2.835 ( 0.000 0.000 -21.631) 21.631 4.060 ( -0.000 0.000 4.996) 4.996 4.060 ( 0.000 0.000 4.996) 4.996 4.858 ( -0.000 0.000 -11.498) 11.498 5.708 ( 0.000 0.000 -26.820) 26.820 7.018 ( 0.000 0.000 -5.024) 5.024 7.018 ( -0.000 -0.000 -5.024) 5.024 8.710 ( 0.000 0.000 10.024) 10.024 8.710 ( 0.000 0.000 10.024) 10.024 9.218 ( -0.000 -0.000 2.550) 2.550 9.682 ( 0.000 0.000 9.784) 9.784 10.517 ( 0.000 0.000 -0.752) 0.752 10.517 ( 0.000 0.000 -0.752) 0.752 12.466 ( -0.000 0.000 2.501) 2.501 12.466 ( -0.000 0.000 2.501) 2.501 15.847 ( 0.000 0.000 -4.922) 4.922 19.450 ( -0.000 0.000 1.199) 1.199 19.450 ( 0.000 0.000 1.199) 1.199 24.521 ( -0.000 -0.000 2.966) 2.966 25.057 ( 0.000 0.000 0.530) 0.530 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 14.555 0.000 29.640) 33.021 1.575 ( 24.641 0.000 24.593) 34.814 2.549 ( 19.588 0.000 48.911) 52.688 2.919 ( 7.983 0.000 -18.694) 20.327 2.997 ( 11.599 0.000 -18.041) 21.448 4.130 ( 7.429 0.000 4.006) 8.440 4.139 ( 7.354 0.000 3.695) 8.230 4.773 ( -5.874 0.000 -13.183) 14.432 5.119 ( -24.849 0.000 -6.819) 25.768 7.052 ( 3.201 0.000 -4.815) 5.782 7.354 ( 24.388 0.000 0.531) 24.394 8.782 ( 7.018 0.000 9.686) 11.961 8.827 ( 2.796 0.000 10.618) 10.980 9.169 ( -0.120 0.000 -3.299) 3.301 9.304 ( 7.685 0.000 -1.618) 7.853 10.511 ( -0.658 0.000 -0.745) 0.994 10.701 ( 16.338 0.000 0.213) 16.340 12.703 ( 23.229 0.000 2.382) 23.351 15.146 ( 135.079 0.000 -52.012) 144.747 15.662 ( -3.068 0.000 -15.757) 16.053 19.372 ( -7.683 0.000 1.193) 7.775 19.595 ( 13.085 0.000 1.543) 13.176 23.983 ( -49.163 0.000 18.089) 52.385 24.754 ( -13.175 0.000 14.896) 19.886 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 17.714 0.000 23.495) 29.424 2.059 ( 21.489 0.000 12.536) 24.878 2.904 ( 12.107 0.000 6.405) 13.697 3.114 ( 9.993 0.000 -9.924) 14.084 3.327 ( 23.417 0.000 13.307) 26.934 4.239 ( 0.194 0.000 4.910) 4.914 4.386 ( 18.987 0.000 1.470) 19.043 4.688 ( -0.630 0.000 -10.716) 10.734 5.093 ( 18.485 0.000 -17.936) 25.757 7.135 ( 4.765 0.000 -4.198) 6.350 7.916 ( 31.185 0.000 7.005) 31.962 8.893 ( 6.928 0.000 3.181) 7.624 8.976 ( 12.078 0.000 8.722) 14.898 9.289 ( 10.195 0.000 1.378) 10.287 9.797 ( 35.869 0.000 -6.682) 36.486 10.491 ( -1.279 0.000 -0.709) 1.462 11.095 ( 21.607 0.000 1.469) 21.657 13.352 ( 40.570 0.000 2.078) 40.623 15.086 ( -27.738 0.000 -5.782) 28.335 17.386 ( 71.361 0.000 -58.333) 92.169 19.152 ( -14.039 0.000 1.174) 14.088 19.895 ( 15.295 0.000 2.058) 15.433 23.132 ( -31.889 0.000 32.113) 45.256 24.474 ( -17.189 0.000 10.187) 19.981 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 22.414 0.000 14.073) 26.466 2.413 ( 14.555 0.000 3.911) 15.071 3.117 ( 11.416 0.000 -8.231) 14.074 3.262 ( 4.380 0.000 -2.222) 4.911 3.785 ( 18.340 0.000 12.506) 22.198 4.236 ( 3.727 0.000 4.459) 5.811 4.779 ( 8.334 0.000 -6.289) 10.441 4.879 ( 29.267 0.000 -0.001) 29.267 5.571 ( 24.189 0.000 -16.404) 29.226 7.223 ( 3.598 0.000 -3.249) 4.848 8.551 ( 31.380 0.000 9.371) 32.750 9.093 ( 13.315 0.000 4.062) 13.920 9.245 ( 14.509 0.000 7.290) 16.237 9.609 ( 21.387 0.000 2.558) 21.540 10.459 ( -1.968 0.000 -0.593) 2.055 10.599 ( 43.033 0.000 -5.207) 43.347 11.511 ( 19.172 0.000 0.833) 19.190 14.256 ( 48.489 0.000 1.703) 48.519 14.528 ( -27.375 0.000 -6.863) 28.222 18.379 ( 33.913 0.000 -41.767) 53.801 18.826 ( -18.402 0.000 1.138) 18.437 20.149 ( 9.098 0.000 2.394) 9.408 22.693 ( -13.918 0.000 30.834) 33.830 24.058 ( -23.909 0.000 5.159) 24.459 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( 22.448 0.000 5.702) 23.161 2.662 ( 10.926 0.000 0.195) 10.928 3.295 ( -0.677 0.000 0.529) 0.859 3.373 ( 13.260 0.000 -8.285) 15.636 3.994 ( 6.238 0.000 -4.961) 7.970 4.461 ( 15.368 0.000 10.518) 18.623 4.978 ( 11.223 0.000 0.175) 11.225 5.496 ( 31.441 0.000 0.079) 31.441 5.930 ( 10.488 0.000 -12.144) 16.046 7.258 ( -0.540 0.000 -2.143) 2.210 9.134 ( 26.897 0.000 9.668) 28.582 9.421 ( 18.424 0.000 6.948) 19.691 9.538 ( 14.567 0.000 5.617) 15.613 10.103 ( 27.449 0.000 2.046) 27.525 10.411 ( -3.017 0.000 -0.313) 3.033 11.459 ( 41.961 0.000 -3.951) 42.146 11.827 ( 11.786 0.000 -1.143) 11.842 14.014 ( -23.943 0.000 -7.420) 25.067 15.225 ( 47.595 0.000 1.368) 47.615 18.430 ( -21.171 0.000 1.085) 21.199 18.885 ( 19.250 0.000 -30.169) 35.787 20.228 ( -1.417 0.000 2.270) 2.676 22.519 ( -4.499 0.000 26.156) 26.540 23.563 ( -24.636 0.000 2.248) 24.739 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( 8.906 0.000 -0.707) 8.934 3.045 ( 17.831 0.000 0.086) 17.831 3.248 ( -3.760 0.000 0.831) 3.851 3.561 ( 3.803 0.000 -5.488) 6.677 4.185 ( 14.214 0.000 -9.181) 16.921 4.704 ( 7.151 0.000 2.963) 7.741 5.228 ( 14.080 0.000 7.368) 15.891 5.987 ( -3.959 0.000 -6.206) 7.362 6.096 ( 28.207 0.000 0.279) 28.208 7.186 ( -7.040 0.000 -1.100) 7.125 9.608 ( 19.905 0.000 9.705) 22.145 9.758 ( 13.869 0.000 8.491) 16.262 9.814 ( 12.853 0.000 3.926) 13.440 10.335 ( -4.741 0.000 0.239) 4.747 10.679 ( 29.850 0.000 0.205) 29.851 11.921 ( -1.372 0.000 -2.440) 2.800 12.249 ( 34.489 0.000 -4.255) 34.751 13.584 ( -19.090 0.000 -7.456) 20.494 16.117 ( 41.403 0.000 1.134) 41.419 17.984 ( -23.714 0.000 1.028) 23.737 19.212 ( 14.819 0.000 -21.289) 25.938 20.099 ( -10.999 0.000 0.220) 11.001 22.490 ( 1.363 0.000 20.004) 20.050 23.112 ( -20.016 0.000 3.051) 20.247 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 7.371 0.000 -0.403) 7.382 3.152 ( -5.795 0.000 0.288) 5.802 3.346 ( 12.279 0.000 -2.824) 12.599 3.530 ( -5.976 0.000 -4.216) 7.313 4.501 ( 15.065 0.000 -7.465) 16.813 4.717 ( -5.682 0.000 -3.524) 6.687 5.529 ( 15.418 0.000 7.508) 17.149 5.814 ( -12.403 0.000 1.200) 12.460 6.601 ( 22.171 0.000 0.168) 22.171 6.970 ( -14.703 0.000 -0.300) 14.706 9.895 ( 8.377 0.000 9.368) 12.568 9.939 ( 3.796 0.000 8.908) 9.683 10.044 ( 10.136 0.000 2.391) 10.414 10.217 ( -7.217 0.000 1.138) 7.306 11.262 ( 27.535 0.000 -1.483) 27.575 11.725 ( -17.644 0.000 -2.599) 17.834 12.836 ( 24.150 0.000 -5.401) 24.747 13.235 ( -17.211 0.000 -6.804) 18.508 16.866 ( 33.852 0.000 1.015) 33.867 17.475 ( -27.668 0.000 0.992) 27.685 19.509 ( 15.411 0.000 -12.914) 20.107 19.824 ( -15.638 0.000 -5.117) 16.453 22.574 ( 7.088 0.000 13.372) 15.134 22.778 ( -13.502 0.000 7.283) 15.341 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 5.050 5.050 33.324) 34.080 1.815 ( 14.065 14.065 25.491) 32.333 2.719 ( 11.465 11.465 22.999) 28.140 2.980 ( 6.645 6.645 -21.257) 23.242 3.149 ( 13.509 13.509 2.245) 19.236 4.212 ( 8.346 8.346 4.655) 12.688 4.249 ( 8.727 8.727 3.363) 12.791 4.719 ( -5.991 -5.991 -11.798) 14.525 4.990 ( -1.205 -1.205 -11.842) 11.964 7.164 ( 6.729 6.729 -5.315) 10.900 7.481 ( 14.997 14.997 4.151) 21.611 8.812 ( 4.879 4.879 9.637) 11.852 8.881 ( 2.213 2.213 6.810) 7.494 9.200 ( -1.325 -1.325 1.930) 2.690 9.398 ( 18.602 18.602 -9.295) 27.901 10.655 ( 5.325 5.325 0.995) 7.596 10.727 ( 10.332 10.332 -0.605) 14.624 12.567 ( 5.480 5.480 1.795) 7.955 15.388 ( -16.387 -16.387 -4.828) 23.673 16.549 ( 86.971 86.971 -64.414) 138.842 19.198 ( -12.409 -12.409 1.160) 17.587 19.813 ( 15.980 15.980 1.722) 22.665 23.592 ( -31.498 -31.498 26.387) 51.774 24.677 ( -7.045 -7.045 13.569) 16.834 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 19.945 -6.870 27.501) 34.659 2.140 ( 18.719 7.594 20.106) 28.501 2.902 ( 8.410 1.814 -0.120) 8.604 3.159 ( 10.038 5.142 -18.066) 21.298 3.447 ( 14.552 7.750 14.847) 22.187 4.280 ( -3.828 2.560 2.525) 5.252 4.499 ( 17.070 7.616 1.425) 18.746 4.646 ( 2.650 -2.350 -9.519) 10.156 5.309 ( 29.111 23.797 -14.559) 40.320 7.264 ( 4.046 11.331 -4.761) 12.939 7.926 ( 27.148 1.769 7.555) 28.235 8.934 ( 2.831 3.406 2.563) 5.118 8.979 ( 11.876 2.277 8.670) 14.879 9.254 ( 9.249 -5.331 2.986) 11.086 9.946 ( 33.571 15.773 -8.196) 37.986 10.650 ( -1.377 13.534 0.727) 13.623 11.113 ( 22.406 2.832 0.798) 22.598 13.018 ( 36.129 -19.447 1.013) 41.043 14.941 ( -25.871 -13.944 -6.188) 30.034 17.964 ( 52.549 44.285 -50.777) 85.445 18.913 ( -16.261 -19.091 1.057) 25.100 20.144 ( 15.925 19.531 1.882) 25.271 23.012 ( -23.565 -10.559 30.535) 39.990 24.460 ( -15.209 -2.136 9.993) 18.323 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 22.011 -6.598 16.903) 28.526 2.516 ( 17.762 8.000 9.742) 21.780 3.098 ( 11.346 0.041 -3.635) 11.914 3.329 ( 5.957 6.093 -10.033) 13.163 3.742 ( 15.381 -2.757 9.037) 18.051 4.203 ( -0.408 -2.578 -1.093) 2.830 4.773 ( 8.860 0.265 -3.645) 9.584 4.905 ( 22.039 1.578 -2.646) 22.253 5.927 ( 28.603 32.102 -10.429) 44.242 7.331 ( 2.470 10.107 -3.721) 11.050 8.492 ( 28.501 -5.761 8.577) 30.316 9.021 ( 7.403 -5.671 2.793) 9.735 9.271 ( 16.731 2.046 8.521) 18.887 9.563 ( 20.539 -5.183 3.556) 21.480 10.573 ( 7.015 9.519 0.011) 11.825 10.727 ( 30.617 13.170 -5.490) 33.779 11.547 ( 20.096 4.358 0.409) 20.568 13.879 ( 47.788 -28.259 0.297) 55.519 14.412 ( -26.378 -11.389 -7.099) 29.595 18.545 ( -18.770 -21.962 0.344) 28.892 18.741 ( 26.719 27.203 -35.894) 52.367 20.403 ( 9.162 20.852 2.065) 22.869 22.674 ( -11.052 -1.858 28.208) 30.353 24.076 ( -22.662 1.272 5.808) 23.429 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 19.260 -5.932 7.811) 21.613 2.834 ( 14.595 9.794 2.734) 17.788 3.295 ( 4.632 1.017 -0.811) 4.811 3.433 ( 7.450 5.081 -7.469) 11.709 3.974 ( 7.876 -1.501 -6.755) 10.484 4.371 ( 16.308 -7.436 9.577) 20.322 4.958 ( 9.522 -1.109 0.763) 9.617 5.339 ( 20.311 -7.768 -4.427) 22.192 6.358 ( 14.573 32.221 -7.120) 36.072 7.347 ( -1.335 8.315 -2.534) 8.794 9.029 ( 24.845 -11.092 7.699) 28.277 9.242 ( 13.778 -11.292 4.376) 18.344 9.621 ( 17.887 3.930 8.426) 20.159 10.037 ( 26.528 -6.712 2.131) 27.447 10.559 ( -2.231 11.644 2.426) 12.101 11.496 ( 39.130 4.587 -5.344) 39.759 11.876 ( 11.998 5.636 -1.221) 13.312 13.910 ( -23.488 -10.266 -7.588) 26.733 14.845 ( 47.552 -30.897 -0.166) 56.708 18.123 ( -22.621 -26.380 0.962) 34.764 19.173 ( 17.529 23.207 -26.513) 39.354 20.483 ( -1.329 21.089 2.161) 21.241 22.539 ( -3.181 1.807 23.709) 23.989 23.598 ( -24.139 3.293 3.118) 24.561 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.831 ( 13.006 -2.343 2.348) 13.423 3.112 ( 13.362 6.110 -0.832) 14.716 3.285 ( -3.414 3.547 -0.051) 4.924 3.561 ( 2.304 0.009 -5.647) 6.099 4.187 ( 14.795 0.686 -9.165) 17.417 4.670 ( 10.034 -3.385 5.178) 11.788 5.167 ( 12.282 -5.094 7.120) 15.083 5.650 ( 9.015 -14.407 -3.148) 17.284 6.573 ( 9.646 27.390 -3.335) 29.230 7.266 ( -6.873 7.496 -1.516) 10.283 9.447 ( 16.160 -16.680 5.575) 23.884 9.513 ( 12.100 -11.888 4.343) 17.510 9.962 ( 15.744 6.102 8.399) 18.859 10.486 ( -1.299 8.720 3.637) 9.537 10.625 ( 28.189 -3.898 0.661) 28.465 11.966 ( -2.395 5.185 -2.367) 6.183 12.236 ( 32.567 -0.294 -5.141) 32.972 13.492 ( -18.259 -9.064 -7.581) 21.749 15.736 ( 41.359 -31.943 -0.364) 52.260 17.647 ( -25.211 -29.087 0.697) 38.499 19.486 ( 14.764 22.071 -18.532) 32.381 20.359 ( -10.568 21.328 0.567) 23.809 22.529 ( 1.938 3.728 18.182) 18.661 23.152 ( -19.925 4.049 3.537) 20.638 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.042 ( 8.668 1.563 0.434) 8.818 3.188 ( -6.122 3.238 0.014) 6.926 3.355 ( 10.577 1.439 -3.199) 11.143 3.520 ( -5.660 -0.655 -4.710) 7.392 4.504 ( 14.814 0.593 -6.179) 16.062 4.714 ( -5.140 -0.236 -2.041) 5.535 5.442 ( 13.987 -7.731 8.264) 17.991 5.664 ( -6.775 -11.294 2.359) 13.380 6.808 ( 13.651 16.593 -1.355) 21.529 7.074 ( -12.125 9.359 -1.045) 15.353 9.664 ( 5.871 -17.806 3.602) 19.092 9.683 ( 4.075 -14.155 3.538) 15.149 10.228 ( 10.760 7.738 7.687) 15.322 10.396 ( -6.326 9.573 6.118) 13.003 11.229 ( 29.478 -2.733 -1.237) 29.630 11.736 ( -19.832 1.598 -2.339) 20.034 12.793 ( 22.812 -3.486 -5.910) 23.822 13.165 ( -15.868 -6.401 -7.013) 18.492 16.487 ( 34.240 -32.181 -0.210) 46.990 17.112 ( -28.799 -31.204 0.248) 42.464 19.784 ( 15.410 22.159 -10.991) 29.143 20.094 ( -15.170 21.887 -4.075) 26.940 22.617 ( 7.096 4.395 12.380) 14.931 22.819 ( -13.386 4.308 7.071) 15.740 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 10.416 10.416 33.488) 36.585 2.360 ( 14.486 14.486 20.571) 29.032 2.991 ( 6.932 6.932 -5.553) 11.267 3.314 ( 9.614 9.614 -19.967) 24.156 3.575 ( 5.578 5.578 9.772) 12.558 4.245 ( -5.903 -5.903 -7.164) 11.001 4.656 ( 10.368 10.368 0.615) 14.676 4.696 ( 6.579 6.579 -3.358) 9.892 5.977 ( 38.838 38.838 -8.259) 55.543 7.488 ( 8.764 8.764 -6.809) 14.141 8.039 ( 10.874 10.874 9.534) 18.094 8.943 ( -5.203 -5.203 0.212) 7.361 9.117 ( 8.606 8.606 5.006) 13.160 9.177 ( 6.003 6.003 9.834) 12.991 10.383 ( 25.963 25.963 -8.559) 37.701 10.861 ( 5.069 5.069 2.659) 7.645 11.311 ( 18.390 18.390 -0.523) 26.012 12.945 ( 13.705 13.705 0.709) 19.395 14.570 ( -22.204 -22.204 -6.958) 32.163 18.491 ( -22.552 -22.552 0.895) 31.906 18.764 ( 32.889 32.889 -38.309) 60.257 20.539 ( 18.364 18.364 1.465) 26.011 22.787 ( -10.467 -10.467 26.917) 30.719 24.351 ( -9.555 -9.555 8.692) 16.067 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 20.749 1.713 27.018) 34.109 2.692 ( 17.638 9.665 15.335) 25.292 3.169 ( 10.456 7.019 -5.346) 13.681 3.491 ( 6.428 9.990 -14.862) 19.026 3.718 ( 10.635 0.655 2.201) 10.880 4.138 ( -2.764 -3.800 -7.209) 8.605 4.826 ( 7.394 5.401 0.654) 9.180 4.937 ( 15.136 1.928 -2.141) 15.408 6.686 ( 28.633 40.886 -6.518) 50.339 7.582 ( 1.272 13.837 -5.904) 15.097 8.349 ( 18.742 -7.535 7.913) 21.695 8.837 ( -0.597 -14.808 -0.052) 14.820 9.340 ( 14.520 4.899 8.541) 17.544 9.457 ( 18.131 -1.679 7.964) 19.874 10.770 ( 3.942 7.835 2.643) 9.160 11.068 ( 25.595 20.036 -7.207) 33.294 11.735 ( 21.402 15.491 -0.544) 26.425 13.480 ( 36.637 -7.403 -0.005) 37.377 14.095 ( -24.617 -19.774 -7.639) 32.486 18.023 ( -24.378 -28.071 0.703) 37.186 19.280 ( 20.201 23.467 -27.897) 41.678 20.825 ( 9.528 19.123 1.655) 21.429 22.631 ( -4.855 -1.873 22.570) 23.162 24.073 ( -17.923 -2.572 6.384) 19.199 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 20.007 -0.469 16.464) 25.914 3.014 ( 13.970 7.596 7.473) 17.570 3.356 ( 6.188 4.688 -3.666) 8.586 3.561 ( 1.819 8.039 -8.007) 11.491 3.971 ( 12.113 2.361 -10.145) 15.976 4.229 ( 14.017 -5.946 5.151) 16.074 4.965 ( 6.398 2.073 3.329) 7.504 5.230 ( 13.331 -3.913 -3.082) 14.231 7.037 ( 7.398 34.007 -6.147) 35.341 7.559 ( -3.372 12.320 -3.749) 13.311 8.728 ( 18.127 -17.329 4.082) 25.407 8.992 ( 14.880 -15.952 1.711) 21.881 9.657 ( 16.246 -1.685 8.480) 18.403 9.882 ( 25.090 -5.319 5.841) 26.304 10.741 ( -3.865 4.604 6.120) 8.579 11.680 ( 32.178 14.328 -7.796) 36.076 12.090 ( 12.567 16.388 -1.358) 20.696 13.618 ( -22.356 -18.634 -7.938) 30.167 14.288 ( 42.053 -20.427 -0.770) 46.759 17.521 ( -25.904 -32.021 0.511) 41.190 19.619 ( 14.956 19.435 -20.334) 31.857 20.901 ( -1.893 17.998 2.242) 18.236 22.591 ( 0.499 3.649 17.826) 18.203 23.672 ( -21.258 3.208 4.536) 21.972 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( 15.699 -0.518 8.207) 17.722 3.246 ( 9.358 6.066 1.498) 11.252 3.375 ( -3.065 4.416 -2.991) 6.151 3.582 ( -0.290 3.619 -6.866) 7.766 4.236 ( 15.291 4.677 -7.384) 17.613 4.575 ( 15.578 -5.723 7.207) 18.093 5.087 ( 6.736 -1.923 6.215) 9.365 5.433 ( 6.194 -8.383 -1.135) 10.485 7.091 ( 0.871 23.481 -4.554) 23.935 7.452 ( -7.205 10.329 -2.267) 12.796 9.054 ( 14.552 -20.799 0.991) 25.404 9.287 ( 11.419 -12.059 0.971) 16.636 9.964 ( 14.542 -7.845 7.598) 18.186 10.460 ( 30.245 -4.686 3.948) 30.859 10.647 ( -3.535 -0.189 7.323) 8.134 12.151 ( -6.281 12.885 -2.112) 14.489 12.300 ( 26.931 8.204 -6.690) 28.937 13.249 ( -13.673 -13.967 -7.648) 20.989 15.097 ( 38.342 -28.115 -1.112) 47.558 16.991 ( -27.415 -34.358 0.188) 43.956 19.906 ( 14.324 17.851 -14.145) 26.906 20.769 ( -10.671 16.899 1.152) 20.019 22.637 ( 3.922 7.179 13.420) 15.717 23.266 ( -18.629 6.805 4.463) 20.329 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( 11.259 0.471 3.129) 11.695 3.248 ( -7.462 1.776 0.345) 7.678 3.425 ( 6.890 5.556 -3.632) 9.567 3.537 ( -4.133 3.493 -5.727) 7.879 4.536 ( 13.288 2.793 -2.449) 13.797 4.709 ( -2.522 -0.387 1.593) 3.008 5.276 ( 11.346 -7.516 7.890) 15.731 5.451 ( -4.554 -9.524 3.541) 11.134 7.145 ( 5.212 15.734 -2.946) 16.835 7.289 ( -8.508 11.046 -2.042) 14.092 9.296 ( 9.174 -18.833 -0.747) 20.962 9.396 ( -0.312 -14.490 -0.647) 14.508 10.237 ( 12.714 -8.004 7.873) 16.962 10.462 ( -9.692 -3.854 8.242) 13.293 11.171 ( 34.299 -3.372 1.100) 34.481 11.795 ( -26.685 2.982 -1.149) 26.876 12.765 ( 18.482 2.933 -6.711) 19.880 13.039 ( -10.004 -3.746 -7.115) 12.835 15.806 ( 33.027 -32.690 -0.934) 46.479 16.426 ( -29.472 -34.727 -0.361) 45.548 20.201 ( 15.313 17.210 -8.193) 24.450 20.507 ( -14.877 16.798 -2.650) 22.595 22.749 ( 7.550 8.683 9.624) 15.001 22.950 ( -12.927 8.495 6.411) 16.744 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 14.100 14.100 30.930) 36.801 2.905 ( 11.646 11.646 14.195) 21.743 3.331 ( 7.581 7.581 -5.709) 12.147 3.712 ( 9.973 9.973 -17.486) 22.465 3.776 ( 7.125 7.125 -0.367) 10.083 4.077 ( -1.125 -1.125 -7.306) 7.477 4.958 ( 5.322 5.322 2.598) 7.962 5.004 ( 6.647 6.647 0.332) 9.406 7.437 ( 30.312 30.312 -6.026) 43.290 7.822 ( 7.765 7.765 -10.258) 15.027 8.251 ( 0.389 0.389 8.657) 8.674 8.490 ( -14.570 -14.570 -1.068) 20.633 9.445 ( 6.051 6.051 5.886) 10.386 9.575 ( 12.002 12.002 11.928) 20.746 10.826 ( -1.883 -1.883 6.683) 7.194 11.524 ( 25.353 25.353 -9.438) 37.076 12.129 ( 21.760 21.760 -0.900) 30.787 13.603 ( 17.773 17.773 0.234) 25.135 13.653 ( -23.884 -23.884 -8.109) 34.736 17.455 ( -28.614 -28.614 0.345) 40.467 19.661 ( 15.517 15.517 -20.636) 30.124 21.103 ( 7.899 7.899 2.333) 11.413 22.625 ( 1.719 1.719 16.617) 16.794 23.948 ( -10.002 -10.002 5.816) 15.294 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 17.424 8.502 24.951) 31.599 3.142 ( 11.502 5.835 9.306) 15.904 3.429 ( 2.047 2.029 -5.619) 6.315 3.775 ( -0.454 13.306 -8.380) 15.732 4.078 ( 18.537 5.773 -7.635) 20.863 4.148 ( 9.000 -0.207 -1.751) 9.171 5.031 ( 3.093 3.935 5.746) 7.620 5.173 ( 8.242 -1.700 0.517) 8.431 7.654 ( -6.728 26.135 -4.754) 27.403 7.822 ( -6.317 14.143 -6.354) 16.742 8.372 ( 11.087 -18.571 1.607) 21.688 8.599 ( 22.900 -20.367 -2.519) 30.750 9.568 ( 5.671 -4.978 3.663) 8.388 9.902 ( 20.959 5.805 11.499) 24.601 10.725 ( -7.690 -5.613 8.756) 12.935 12.055 ( 27.234 22.552 -8.405) 36.344 12.501 ( 11.783 23.206 -1.390) 26.064 13.191 ( -19.751 -23.559 -7.881) 31.737 14.091 ( 28.866 -0.001 -0.050) 28.866 16.887 ( -28.356 -31.219 0.125) 42.175 19.931 ( 12.386 12.397 -15.243) 23.226 21.137 ( -3.903 5.264 3.005) 7.209 22.697 ( 5.119 7.102 11.645) 14.568 23.692 ( -14.871 -1.654 4.916) 15.750 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( 14.417 5.241 15.478) 21.792 3.319 ( 3.688 1.061 2.631) 4.653 3.444 ( 2.125 3.820 -2.942) 5.269 3.739 ( -2.799 10.815 -6.633) 12.992 4.364 ( 13.029 6.329 -0.960) 14.516 4.471 ( 17.250 -3.168 1.321) 17.588 5.089 ( 3.011 1.547 7.326) 8.070 5.296 ( 3.536 -5.361 1.522) 6.600 7.476 ( -7.509 14.578 -3.954) 16.868 7.655 ( -9.226 9.569 -2.549) 13.535 8.646 ( 14.678 -19.542 -3.261) 24.657 9.020 ( 14.403 -14.352 -4.582) 20.843 9.689 ( 8.281 -16.715 2.091) 18.771 10.414 ( 29.690 -0.258 9.104) 31.055 10.530 ( -11.305 -10.689 9.034) 17.991 12.353 ( -23.427 0.951 -3.035) 23.642 12.580 ( 23.038 19.341 -6.658) 30.808 13.067 ( 4.642 1.491 -5.399) 7.275 14.682 ( 29.466 -13.524 -0.415) 32.424 16.328 ( -27.670 -31.624 -0.048) 42.020 20.177 ( 12.639 9.806 -10.677) 19.233 20.980 ( -11.080 4.286 1.632) 11.992 22.812 ( 6.139 9.952 8.498) 14.455 23.391 ( -14.641 4.884 4.639) 16.117 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 10.557 2.629 7.639) 13.294 3.260 ( -6.820 0.302 2.191) 7.169 3.554 ( 6.412 6.924 -2.754) 9.831 3.665 ( -4.653 8.454 -5.284) 11.001 4.601 ( 9.525 2.653 3.284) 10.419 4.686 ( 2.650 -1.930 3.707) 4.949 5.180 ( 6.505 -1.821 6.143) 9.130 5.297 ( -3.561 -5.563 3.697) 7.569 7.404 ( 0.525 10.076 -3.050) 10.540 7.485 ( -7.016 8.297 -2.111) 11.069 8.922 ( 12.356 -18.369 -5.338) 22.772 9.103 ( -4.514 -14.960 -5.553) 16.583 9.940 ( 15.728 -19.833 4.190) 25.657 10.257 ( -15.194 -15.592 7.265) 22.951 11.076 ( 34.895 -5.809 4.395) 35.647 11.763 ( -33.131 -7.073 -0.275) 33.879 12.963 ( 14.081 16.580 -5.769) 22.505 13.121 ( -1.746 12.665 -5.261) 13.825 15.248 ( 27.387 -23.095 -0.494) 35.829 15.785 ( -26.902 -29.096 -0.287) 39.628 20.442 ( 13.935 7.371 -6.159) 16.925 20.724 ( -13.987 5.279 -1.765) 15.054 22.946 ( 7.681 10.462 6.575) 14.549 23.131 ( -11.134 8.861 5.269) 15.174 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 13.225 13.225 26.816) 32.694 3.258 ( 5.465 5.465 6.109) 9.852 3.458 ( 1.821 1.821 -4.245) 4.965 4.026 ( 2.500 2.500 5.367) 6.427 4.083 ( 8.445 8.445 -12.996) 17.651 4.331 ( 12.416 12.416 -6.012) 18.560 5.091 ( 1.771 1.771 6.653) 7.109 5.178 ( 2.371 2.371 4.396) 5.529 7.944 ( -11.031 -11.031 0.552) 15.611 7.975 ( -4.141 -4.141 6.255) 8.568 8.101 ( 6.057 6.057 -14.991) 17.266 8.444 ( 11.335 11.335 -10.632) 19.236 9.467 ( -5.597 -5.597 0.507) 7.932 10.094 ( 13.840 13.840 12.182) 23.055 10.543 ( -12.177 -12.177 9.618) 19.725 12.536 ( 22.353 22.353 -7.037) 32.386 12.682 ( -21.653 -21.653 -6.819) 31.372 12.975 ( 19.922 19.922 -1.411) 28.209 14.231 ( 12.382 12.382 0.463) 17.517 16.286 ( -29.016 -29.016 -0.009) 41.035 20.141 ( 9.343 9.343 -11.488) 17.508 21.129 ( -5.164 -5.164 2.842) 7.836 22.856 ( 8.199 8.199 7.516) 13.818 23.604 ( -6.807 -6.807 4.529) 10.639 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( 11.020 9.766 20.850) 25.525 3.323 ( 0.361 0.142 2.347) 2.379 3.538 ( 6.467 5.294 0.143) 8.359 3.955 ( -5.121 9.640 -1.225) 10.985 4.353 ( 13.670 -2.780 -0.977) 13.984 4.560 ( 9.403 6.898 -1.032) 11.708 5.129 ( 2.607 2.432 6.692) 7.583 5.230 ( 2.014 -1.032 6.022) 6.433 7.662 ( -10.488 4.282 -0.745) 11.353 7.793 ( -10.978 2.362 1.060) 11.279 8.333 ( 13.054 -9.358 -11.753) 19.902 8.763 ( 13.296 -9.890 -12.355) 20.670 9.368 ( -1.823 -14.974 -1.403) 15.149 10.253 ( -16.658 -16.596 7.419) 24.657 10.461 ( 22.743 5.684 11.130) 25.951 12.141 ( -27.714 -17.245 -3.453) 32.823 13.025 ( 21.534 23.775 -5.135) 32.486 13.322 ( 13.200 18.453 -2.142) 22.789 14.528 ( 16.525 -2.955 0.473) 16.794 15.738 ( -25.769 -27.556 0.054) 37.728 20.325 ( 9.424 5.722 -8.315) 13.809 20.968 ( -10.139 -4.389 1.006) 11.094 23.008 ( 6.901 9.115 5.471) 12.675 23.444 ( -8.690 0.436 4.148) 9.639 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 7.146 6.055 12.565) 15.671 3.284 ( -3.862 2.252 5.861) 7.371 3.688 ( 7.848 6.221 -0.429) 10.024 3.836 ( -6.817 7.851 -1.701) 10.536 4.584 ( 8.556 -3.585 4.427) 10.279 4.666 ( 0.656 -0.740 3.795) 3.922 5.194 ( 3.439 2.705 5.911) 7.354 5.242 ( -0.978 -0.018 6.049) 6.128 7.548 ( -1.059 4.618 -1.580) 4.994 7.609 ( -6.742 3.851 -0.768) 7.803 8.592 ( 12.613 -13.637 -11.217) 21.700 8.808 ( -7.480 -14.137 -11.305) 19.586 9.523 ( 16.209 -20.497 -1.140) 26.156 9.892 ( -19.137 -19.985 2.805) 27.812 10.981 ( 28.658 -2.678 7.389) 29.717 11.569 ( -29.578 -10.508 1.843) 31.443 13.365 ( 11.738 21.874 -3.881) 25.126 13.471 ( 1.279 19.932 -2.997) 20.196 14.873 ( 18.202 -15.030 0.313) 23.607 15.266 ( -21.554 -23.189 0.177) 31.660 20.525 ( 10.738 1.790 -5.131) 12.035 20.749 ( -11.472 -1.848 -1.881) 11.771 23.138 ( 6.481 8.270 4.521) 11.438 23.278 ( -7.724 5.508 4.124) 10.345 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 8.416 8.416 20.862) 24.018 3.335 ( 0.903 0.903 5.085) 5.243 3.652 ( 6.270 6.270 1.896) 9.068 4.050 ( -1.444 -1.444 6.557) 6.867 4.374 ( 5.952 5.952 -7.277) 11.126 4.647 ( 1.600 1.600 3.174) 3.898 5.196 ( 4.120 4.120 5.149) 7.776 5.240 ( 1.402 1.402 11.342) 11.514 7.660 ( -3.481 -3.481 0.963) 5.017 7.735 ( -5.511 -5.511 4.027) 8.772 8.306 ( 4.058 4.058 -19.108) 19.952 8.654 ( -2.229 -2.229 -17.193) 17.480 9.126 ( -7.373 -7.373 -4.125) 11.213 9.887 ( -19.652 -19.652 2.091) 27.870 10.656 ( 13.763 13.763 11.913) 22.820 11.773 ( -19.075 -19.075 0.655) 26.983 13.471 ( 19.729 19.729 -3.567) 28.129 13.661 ( 13.931 13.931 -1.626) 19.768 14.532 ( 2.807 2.807 0.916) 4.074 15.238 ( -22.319 -22.319 0.359) 31.566 20.428 ( 5.145 5.145 -6.499) 9.757 20.841 ( -7.690 -7.690 -0.647) 10.895 23.162 ( 6.347 6.347 4.027) 9.838 23.417 ( -2.739 -2.739 3.610) 5.294 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.307 ( 3.712 6.487 15.771) 17.452 3.344 ( -0.360 3.504 10.069) 10.668 3.793 ( 7.783 4.264 3.237) 9.446 3.948 ( -7.287 2.715 4.737) 9.105 4.525 ( 7.320 -1.413 -1.716) 7.650 4.631 ( -3.107 -2.357 2.383) 4.570 5.263 ( 1.892 3.383 9.337) 10.109 5.269 ( 1.049 1.984 11.779) 11.991 7.601 ( -0.966 0.986 0.259) 1.404 7.635 ( -3.986 -0.853 1.164) 4.239 8.419 ( 6.930 -3.383 -18.008) 19.589 8.568 ( -7.117 -9.225 -16.448) 20.157 9.169 ( 11.481 -14.007 -6.920) 19.388 9.493 ( -19.163 -19.333 -4.097) 27.527 10.990 ( 19.054 3.495 10.321) 21.950 11.384 ( -19.921 -7.891 6.099) 22.278 13.771 ( 9.649 17.588 -2.530) 20.220 13.837 ( 3.080 15.449 -1.909) 15.868 14.636 ( 7.897 -8.873 0.921) 11.914 14.862 ( -15.130 -17.085 0.693) 22.832 20.542 ( 6.373 0.438 -4.693) 7.927 20.683 ( -7.748 -4.036 -2.693) 9.142 23.267 ( 4.481 4.757 3.431) 7.381 23.349 ( -3.843 1.845 3.333) 5.411 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( 2.599 2.599 16.277) 16.687 3.405 ( 2.042 2.042 13.779) 14.078 3.868 ( 3.678 3.678 6.546) 8.361 3.939 ( -2.898 -2.898 8.151) 9.123 4.536 ( 2.030 2.030 -4.207) 5.093 4.583 ( -2.427 -2.427 -1.690) 3.826 5.302 ( 1.258 1.258 15.963) 16.062 5.308 ( 0.894 0.894 14.196) 14.252 7.602 ( -0.272 -0.272 0.942) 1.017 7.609 ( -1.030 -1.030 1.064) 1.804 8.416 ( 1.423 1.423 -21.068) 21.164 8.452 ( -2.865 -2.865 -19.725) 20.137 9.012 ( -0.510 -0.510 -10.483) 10.508 9.155 ( -13.525 -13.525 -9.585) 21.395 11.100 ( 6.884 6.884 11.538) 15.097 11.241 ( -6.954 -6.954 9.980) 14.012 14.027 ( 7.388 7.388 -1.825) 10.607 14.049 ( 5.172 5.172 -1.609) 7.489 14.529 ( -1.310 -1.310 1.138) 2.174 14.601 ( -8.642 -8.642 1.035) 12.265 20.559 ( 1.528 1.528 -4.290) 4.804 20.607 ( -3.303 -3.303 -3.614) 5.906 23.334 ( 2.195 2.195 2.965) 4.293 23.361 ( -0.477 -0.477 2.948) 3.024 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 0.000 0.000 29.896) 29.896 1.859 ( 0.000 0.000 29.896) 29.896 2.386 ( 0.000 0.000 -26.344) 26.344 2.386 ( 0.000 0.000 -26.344) 26.344 3.420 ( 0.000 0.000 54.848) 54.848 4.125 ( -0.000 0.000 1.813) 1.813 4.125 ( 0.000 0.000 1.813) 1.813 4.358 ( 0.000 0.000 -41.424) 41.424 5.395 ( -0.000 -0.000 -6.231) 6.231 6.952 ( 0.000 0.000 -1.844) 1.844 6.952 ( 0.000 0.000 -1.844) 1.844 8.849 ( 0.000 0.000 4.137) 4.137 8.849 ( 0.000 -0.000 4.137) 4.137 9.254 ( 0.000 -0.000 1.130) 1.130 9.817 ( 0.000 0.000 3.969) 3.969 10.506 ( 0.000 0.000 -0.384) 0.384 10.506 ( 0.000 0.000 -0.384) 0.384 12.502 ( 0.000 0.000 1.103) 1.103 12.502 ( 0.000 0.000 1.103) 1.103 15.776 ( 0.000 0.000 -2.205) 2.205 19.467 ( -0.000 -0.000 0.533) 0.533 19.467 ( -0.000 -0.000 0.533) 0.533 24.564 ( 0.000 0.000 1.322) 1.322 25.064 ( 0.000 0.000 0.221) 0.221 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 11.595 0.000 28.572) 30.836 2.035 ( 13.303 0.000 23.236) 26.775 2.536 ( 10.457 0.000 -25.166) 27.252 2.537 ( 15.762 0.000 -21.014) 26.268 3.503 ( 10.971 0.000 45.955) 47.246 4.183 ( 6.223 0.000 1.507) 6.403 4.204 ( 8.925 0.000 0.643) 8.948 4.331 ( 0.013 0.000 -31.870) 31.871 4.996 ( -27.751 0.000 -3.874) 28.020 6.988 ( 3.448 0.000 -1.784) 3.882 7.357 ( 31.982 0.000 -0.082) 31.983 8.917 ( 6.596 0.000 4.024) 7.726 8.971 ( -5.788 0.000 4.035) 7.056 9.120 ( -3.776 0.000 -1.029) 3.913 9.319 ( 3.448 0.000 1.186) 3.647 10.499 ( -0.653 0.000 -0.386) 0.758 10.701 ( 17.637 0.000 -0.081) 17.637 12.737 ( 23.066 0.000 1.052) 23.090 14.512 ( 131.106 0.000 -15.566) 132.027 15.534 ( -21.828 0.000 -2.818) 22.010 19.389 ( -7.692 0.000 0.531) 7.710 19.617 ( 13.543 0.000 0.703) 13.562 24.155 ( -34.331 0.000 3.546) 34.513 24.947 ( -10.740 0.000 5.163) 11.917 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 11.785 0.000 25.187) 27.808 2.271 ( 10.459 0.000 8.044) 13.195 2.686 ( 6.502 0.000 -20.490) 21.497 2.938 ( 20.189 0.000 -6.966) 21.357 3.834 ( 16.503 0.000 30.406) 34.596 4.311 ( -5.656 0.000 -13.730) 14.849 4.407 ( 17.276 0.000 0.623) 17.287 4.466 ( 10.909 0.000 4.413) 11.767 4.748 ( 15.712 0.000 -18.455) 24.237 7.079 ( 5.260 0.000 -1.595) 5.496 8.047 ( 35.728 0.000 5.165) 36.099 8.868 ( 5.369 0.000 -3.315) 6.310 9.099 ( 11.279 0.000 3.690) 11.867 9.316 ( 11.332 0.000 1.086) 11.384 9.737 ( 34.676 0.000 -0.607) 34.682 10.480 ( -1.240 0.000 -0.380) 1.297 11.116 ( 22.046 0.000 0.605) 22.054 13.382 ( 40.311 0.000 0.920) 40.321 15.002 ( -28.846 0.000 -2.606) 28.963 16.648 ( 79.840 0.000 -19.992) 82.305 19.169 ( -14.059 0.000 0.522) 14.069 19.927 ( 15.753 0.000 1.047) 15.788 23.497 ( -27.625 0.000 8.796) 28.992 24.631 ( -21.086 0.000 5.052) 21.683 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 9.864 0.000 1.890) 10.044 2.497 ( 13.753 0.000 17.932) 22.599 2.877 ( 13.384 0.000 -15.658) 20.599 3.227 ( 8.388 0.000 -1.162) 8.468 3.945 ( -3.331 0.000 3.820) 5.068 4.346 ( 11.152 0.000 3.333) 11.639 4.720 ( 15.310 0.000 2.363) 15.491 4.879 ( 28.960 0.000 -0.004) 28.960 5.287 ( 28.366 0.000 -11.761) 30.708 7.179 ( 4.285 0.000 -1.276) 4.471 8.741 ( 32.993 0.000 8.717) 34.125 9.082 ( 15.150 0.000 -3.728) 15.602 9.349 ( 13.442 0.000 3.163) 13.809 9.650 ( 21.740 0.000 1.379) 21.784 10.450 ( -1.842 0.000 -0.338) 1.872 10.532 ( 43.230 0.000 -1.710) 43.264 11.526 ( 18.195 0.000 0.520) 18.203 14.280 ( 48.222 0.000 0.755) 48.228 14.430 ( -27.883 0.000 -3.036) 28.048 17.821 ( 42.188 0.000 -16.030) 45.131 18.842 ( -18.435 0.000 0.506) 18.442 20.188 ( 9.301 0.000 1.308) 9.393 23.088 ( -14.217 0.000 10.925) 17.930 24.131 ( -27.909 0.000 2.177) 27.993 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 9.523 0.000 0.088) 9.523 2.784 ( 14.695 0.000 7.607) 16.547 3.206 ( 18.142 0.000 -7.844) 19.765 3.303 ( 0.136 0.000 0.233) 0.270 3.904 ( 0.896 0.000 -3.219) 3.342 4.576 ( 10.015 0.000 1.607) 10.143 5.052 ( 17.309 0.000 5.912) 18.290 5.497 ( 31.649 0.000 0.025) 31.649 5.727 ( 14.673 0.000 -7.880) 16.655 7.229 ( 0.207 0.000 -0.869) 0.894 9.330 ( 26.013 0.000 10.001) 27.870 9.463 ( 21.718 0.000 -2.807) 21.898 9.620 ( 13.372 0.000 2.502) 13.604 10.134 ( 26.040 0.000 1.039) 26.061 10.405 ( -2.722 0.000 -0.214) 2.731 11.400 ( 42.507 0.000 -1.880) 42.549 11.813 ( 9.963 0.000 -0.332) 9.968 13.909 ( -24.070 0.000 -3.186) 24.280 15.245 ( 47.385 0.000 0.607) 47.389 18.446 ( -21.213 0.000 0.482) 21.219 18.469 ( 25.505 0.000 -12.267) 28.302 20.265 ( -2.073 0.000 1.205) 2.398 22.888 ( -6.879 0.000 11.400) 13.315 23.577 ( -26.244 0.000 -0.400) 26.247 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 8.830 0.000 -0.294) 8.835 3.071 ( 13.732 0.000 1.671) 13.833 3.260 ( -3.967 0.000 0.351) 3.983 3.481 ( 6.481 0.000 -2.604) 6.985 4.040 ( 13.956 0.000 -4.869) 14.781 4.706 ( 2.342 0.000 -1.066) 2.573 5.384 ( 15.478 0.000 6.730) 16.877 5.880 ( 1.646 0.000 -4.341) 4.643 6.100 ( 28.256 0.000 0.117) 28.256 7.170 ( -6.384 0.000 -0.458) 6.401 9.782 ( 18.687 0.000 7.535) 20.149 9.853 ( 15.773 0.000 0.991) 15.804 9.871 ( 11.669 0.000 1.780) 11.804 10.337 ( -4.200 0.000 0.047) 4.200 10.676 ( 28.172 0.000 -0.350) 28.175 11.889 ( -2.713 0.000 -0.874) 2.850 12.181 ( 34.541 0.000 -2.292) 34.617 13.481 ( -18.802 0.000 -3.052) 19.048 16.133 ( 41.276 0.000 0.503) 41.280 17.999 ( -23.752 0.000 0.457) 23.757 18.913 ( 20.514 0.000 -8.968) 22.388 20.104 ( -13.713 0.000 0.182) 13.715 22.791 ( -2.989 0.000 10.255) 10.681 23.130 ( -17.898 0.000 -0.836) 17.918 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( 7.787 0.000 -0.166) 7.789 3.156 ( -6.288 0.000 0.119) 6.289 3.317 ( 10.606 0.000 -0.509) 10.618 3.478 ( -5.083 0.000 -1.350) 5.260 4.381 ( 17.140 0.000 -4.026) 17.607 4.647 ( -8.515 0.000 -2.705) 8.934 5.654 ( 11.338 0.000 4.493) 12.196 5.829 ( -6.089 0.000 0.162) 6.091 6.604 ( 21.965 0.000 0.073) 21.965 6.966 ( -14.249 0.000 -0.125) 14.250 10.042 ( 7.048 0.000 5.219) 8.770 10.062 ( 4.923 0.000 3.351) 5.955 10.079 ( 9.087 0.000 1.079) 9.151 10.233 ( -6.400 0.000 0.482) 6.418 11.233 ( 26.627 0.000 -1.148) 26.651 11.685 ( -17.413 0.000 -1.360) 17.466 12.758 ( 23.307 0.000 -2.442) 23.435 13.140 ( -16.565 0.000 -2.775) 16.796 16.881 ( 33.804 0.000 0.451) 33.807 17.490 ( -27.677 0.000 0.441) 27.681 19.325 ( 21.260 0.000 -5.565) 21.976 19.751 ( -20.607 0.000 -2.225) 20.726 22.773 ( 1.538 0.000 6.750) 6.923 22.869 ( -8.554 0.000 2.024) 8.790 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 5.830 5.830 31.053) 32.129 2.206 ( 9.725 9.725 15.455) 20.688 2.526 ( 6.560 6.560 -27.070) 28.616 2.718 ( 6.893 6.893 -10.330) 14.204 3.643 ( 11.332 11.332 36.945) 40.271 4.293 ( 7.802 7.802 1.246) 11.104 4.304 ( 4.200 4.200 -14.038) 15.243 4.351 ( 11.774 11.774 -8.997) 18.926 4.786 ( -13.490 -13.490 -8.061) 20.711 7.095 ( 6.520 6.520 -1.919) 9.418 7.542 ( 19.405 19.405 1.857) 27.506 8.938 ( -3.991 -3.991 0.231) 5.648 8.940 ( 4.019 4.019 3.548) 6.699 9.233 ( -1.144 -1.144 1.244) 2.041 9.318 ( 18.395 18.395 -0.544) 26.020 10.667 ( 6.329 6.329 0.269) 8.955 10.716 ( 10.393 10.393 -0.364) 14.703 12.593 ( 5.075 5.075 0.821) 7.223 15.322 ( -18.127 -18.127 -1.787) 25.698 15.783 ( 87.896 87.896 -19.622) 125.843 19.215 ( -12.449 -12.449 0.516) 17.613 19.839 ( 16.268 16.268 0.829) 23.022 23.863 ( -24.757 -24.757 5.873) 35.501 24.872 ( -7.897 -7.897 5.793) 12.581 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 13.109 0.167 28.408) 31.287 2.409 ( 10.622 9.942 8.307) 16.753 2.716 ( 9.215 3.975 -23.268) 25.340 2.889 ( 14.351 -2.387 -4.639) 15.270 3.829 ( 6.756 -0.768 23.131) 24.110 4.222 ( -8.986 -6.777 -14.932) 18.699 4.500 ( 11.493 5.666 -0.722) 12.834 4.531 ( 8.700 3.482 2.122) 9.609 5.067 ( 36.185 33.284 -9.424) 50.060 7.200 ( 4.550 10.392 -1.821) 11.490 8.056 ( 29.518 2.083 4.802) 29.978 8.929 ( 2.579 5.503 -1.722) 6.317 9.082 ( 11.054 -0.205 2.469) 11.328 9.309 ( 10.326 -3.036 2.106) 10.968 9.855 ( 33.278 13.786 -1.784) 36.065 10.658 ( -1.437 15.346 0.158) 15.414 11.124 ( 22.884 1.782 0.328) 22.955 13.032 ( 35.475 -19.854 0.443) 40.655 14.851 ( -26.673 -14.441 -2.794) 30.460 17.314 ( 61.035 51.104 -17.830) 81.577 18.929 ( -16.363 -19.224 0.485) 25.249 20.175 ( 16.177 19.459 1.065) 25.327 23.368 ( -21.784 -11.480 8.831) 26.159 24.612 ( -18.374 -2.734 4.861) 19.202 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 12.530 1.162 19.346) 23.078 2.628 ( 11.194 10.240 2.993) 15.463 2.927 ( 13.567 4.949 -15.004) 20.824 3.190 ( 11.725 -2.783 -2.596) 12.327 3.875 ( -2.159 -6.094 3.590) 7.395 4.218 ( 11.207 -9.041 1.592) 14.487 4.739 ( 13.419 2.668 1.538) 13.768 4.828 ( 18.306 0.088 -5.295) 19.057 5.780 ( 31.552 37.963 -4.450) 49.563 7.280 ( 3.187 9.269 -1.522) 9.919 8.646 ( 28.564 -8.355 6.043) 30.368 9.035 ( 9.111 -4.860 -0.762) 10.354 9.375 ( 17.001 2.650 2.575) 17.398 9.620 ( 19.844 -3.398 1.897) 20.222 10.581 ( 28.324 8.528 0.832) 29.592 10.646 ( 10.492 14.320 -2.898) 17.987 11.555 ( 19.314 3.663 0.288) 19.660 13.883 ( 47.351 -29.212 0.069) 55.637 14.310 ( -26.868 -11.713 -3.154) 29.479 18.246 ( 35.054 33.946 -13.916) 50.743 18.565 ( -19.925 -23.435 0.360) 30.762 20.439 ( 9.349 20.580 1.246) 22.638 23.035 ( -11.910 -4.894 9.957) 16.277 24.159 ( -25.990 2.034 2.540) 26.193 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 11.228 2.577 9.327) 14.823 2.853 ( 11.608 7.184 -0.411) 13.657 3.246 ( 16.204 3.600 -5.991) 17.647 3.316 ( 2.164 1.544 -1.557) 3.081 3.859 ( 2.520 -3.717 -3.917) 5.959 4.515 ( 14.580 -6.363 3.942) 16.389 5.029 ( 15.560 -1.968 7.395) 17.340 5.217 ( 19.813 -9.241 -8.347) 23.401 6.262 ( 17.178 34.373 -2.759) 38.525 7.310 ( -0.530 7.648 -1.093) 7.744 9.163 ( 22.773 -15.926 5.092) 28.252 9.293 ( 15.340 -11.057 0.902) 18.931 9.729 ( 18.263 6.602 2.881) 19.632 10.068 ( 24.716 -6.400 0.917) 25.548 10.601 ( -1.177 15.185 1.580) 15.312 11.412 ( 40.055 2.290 -2.813) 40.219 11.860 ( 10.517 5.430 -0.423) 11.843 13.802 ( -23.595 -10.511 -3.272) 26.037 14.841 ( 47.310 -32.180 -0.184) 57.217 18.137 ( -22.774 -26.641 0.456) 35.051 18.809 ( 23.159 27.353 -10.693) 37.401 20.519 ( -1.784 20.985 1.178) 21.094 22.867 ( -5.583 -1.815 9.902) 11.511 23.631 ( -25.570 4.904 0.537) 26.041 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 9.088 4.096 3.221) 10.476 3.090 ( 11.734 2.661 -1.194) 12.091 3.288 ( -3.186 2.664 0.218) 4.159 3.478 ( 4.199 -0.552 -2.663) 5.003 4.043 ( 16.101 0.968 -4.882) 16.853 4.708 ( 3.910 -0.119 0.007) 3.912 5.339 ( 14.768 -4.851 9.557) 18.247 5.561 ( 12.924 -14.930 -6.185) 20.693 6.530 ( 11.863 26.330 -1.206) 28.904 7.245 ( -6.278 6.932 -0.656) 9.375 9.532 ( 13.838 -21.378 2.748) 25.614 9.574 ( 11.580 -13.323 1.810) 17.745 10.080 ( 15.961 8.365 3.502) 18.357 10.558 ( 2.756 10.561 3.614) 11.497 10.619 ( 24.366 -1.717 -1.463) 24.470 11.935 ( -3.508 5.295 -0.859) 6.410 12.154 ( 32.956 -1.691 -2.827) 33.120 13.386 ( -17.993 -9.278 -3.146) 20.487 15.729 ( 41.352 -33.248 -0.261) 53.061 17.657 ( -25.484 -29.480 0.315) 38.969 19.228 ( 19.913 25.199 -7.687) 33.025 20.368 ( -12.885 21.661 0.321) 25.206 22.795 ( -1.823 0.539 8.634) 8.841 23.187 ( -18.309 5.444 0.271) 19.103 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.059 ( 7.427 4.121 0.939) 8.545 3.190 ( -5.434 3.281 0.104) 6.348 3.312 ( 9.171 -0.038 -1.233) 9.253 3.458 ( -4.858 -1.720 -1.752) 5.444 4.401 ( 17.196 2.201 -3.571) 17.700 4.663 ( -8.233 1.700 -2.130) 8.672 5.586 ( 9.388 -6.374 5.810) 12.748 5.688 ( -0.074 -10.772 -0.281) 10.776 6.790 ( 14.179 15.193 -0.502) 20.787 7.060 ( -12.013 8.544 -0.417) 14.747 9.716 ( 4.839 -20.781 1.684) 21.403 9.728 ( 3.636 -17.187 1.155) 17.605 10.342 ( 10.251 9.287 3.566) 14.285 10.494 ( -5.317 12.163 3.401) 13.703 11.205 ( 28.787 -1.909 -1.007) 28.868 11.700 ( -19.464 2.202 -1.197) 19.625 12.706 ( 22.242 -4.300 -2.752) 22.820 13.067 ( -15.385 -6.783 -2.943) 17.069 16.483 ( 34.530 -33.254 -0.148) 47.939 17.115 ( -29.189 -31.899 0.098) 43.239 19.629 ( 20.582 24.260 -4.666) 32.155 20.036 ( -19.511 22.964 -1.763) 30.185 22.799 ( 2.502 2.662 5.874) 6.917 22.912 ( -9.359 4.374 2.408) 10.608 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 10.219 10.219 32.311) 35.396 2.643 ( 12.898 12.898 8.521) 20.133 2.867 ( 10.157 10.157 -27.536) 31.058 2.908 ( 5.935 5.935 -2.971) 8.903 3.799 ( -2.355 -2.355 13.306) 13.717 4.076 ( -5.510 -5.510 -11.101) 13.563 4.632 ( 8.060 8.060 -2.258) 11.621 4.664 ( 9.697 9.697 0.220) 13.715 5.864 ( 42.066 42.066 -3.341) 59.584 7.400 ( 7.971 7.971 -2.418) 11.529 8.182 ( 11.118 11.118 4.641) 16.394 8.936 ( -7.418 -7.418 -0.380) 10.497 9.171 ( 10.808 10.808 0.986) 15.316 9.320 ( 7.905 7.905 4.351) 11.996 10.270 ( 26.273 26.273 -3.131) 37.287 10.898 ( 4.666 4.666 1.083) 6.687 11.302 ( 18.352 18.352 -0.328) 25.955 12.956 ( 13.393 13.393 0.354) 18.944 14.469 ( -22.743 -22.743 -3.111) 32.313 18.258 ( 40.033 40.033 -14.316) 58.398 18.504 ( -22.711 -22.711 0.398) 32.121 20.569 ( 18.314 18.314 1.093) 25.923 23.117 ( -12.089 -12.089 8.672) 19.170 24.480 ( -11.204 -11.204 4.074) 16.360 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 12.648 8.412 27.899) 31.766 2.878 ( 9.830 13.975 1.714) 17.172 3.066 ( 12.877 8.538 -10.324) 18.583 3.168 ( 14.712 1.872 -11.340) 18.670 3.752 ( -1.126 -5.009 0.496) 5.158 4.077 ( 6.717 -4.620 -0.068) 8.153 4.829 ( 10.736 5.973 0.218) 12.287 4.882 ( 12.158 4.908 -2.783) 13.404 6.601 ( 28.847 42.022 -2.386) 51.026 7.499 ( 2.321 11.479 -2.417) 11.959 8.470 ( 16.484 -7.963 3.955) 18.729 8.833 ( 0.929 -16.443 -0.226) 16.470 9.445 ( 15.762 3.577 2.800) 16.403 9.579 ( 16.527 2.611 3.862) 17.172 10.828 ( 20.096 14.589 3.304) 25.052 10.945 ( 11.016 14.047 -5.291) 18.619 11.727 ( 21.127 14.898 -0.269) 25.853 13.480 ( 35.976 -7.103 -0.002) 36.671 13.985 ( -25.012 -20.200 -3.400) 32.329 18.033 ( -24.505 -28.386 0.318) 37.502 18.901 ( 25.778 28.803 -10.988) 40.186 20.858 ( 9.810 19.118 1.168) 21.520 22.923 ( -7.047 -5.484 8.136) 12.080 24.164 ( -19.847 -2.641 2.787) 20.215 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( 11.302 7.342 19.156) 23.422 3.049 ( 7.870 11.326 -5.643) 14.901 3.317 ( 8.438 3.053 -0.676) 8.999 3.379 ( 6.727 4.713 -8.127) 11.555 3.814 ( 9.019 1.087 -5.035) 10.386 4.350 ( 18.657 -8.796 4.872) 21.194 5.029 ( 9.276 2.573 4.337) 10.558 5.142 ( 13.246 -0.686 -5.905) 14.519 6.956 ( 8.044 34.100 -2.254) 35.108 7.502 ( -2.049 10.820 -1.815) 11.160 8.797 ( 15.593 -19.137 2.350) 24.797 9.015 ( 15.250 -18.584 0.666) 24.049 9.762 ( 15.407 -5.813 2.790) 16.702 9.974 ( 23.756 0.973 3.040) 23.969 10.849 ( -3.167 7.292 4.101) 8.945 11.549 ( 33.777 12.597 -4.767) 36.363 12.070 ( 11.797 16.304 -0.617) 20.134 13.504 ( -22.327 -18.889 -3.465) 29.450 14.276 ( 41.623 -20.088 -0.412) 46.219 17.529 ( -26.073 -32.374 0.231) 41.568 19.339 ( 19.354 23.355 -8.269) 31.439 20.937 ( -2.053 18.237 1.178) 18.390 22.834 ( -2.136 -0.838 7.151) 7.510 23.733 ( -22.183 4.158 1.734) 22.636 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 9.398 5.950 11.677) 16.127 3.200 ( 7.319 8.010 -6.699) 12.752 3.356 ( -2.045 3.566 0.717) 4.173 3.461 ( 0.979 -0.144 -4.773) 4.875 4.115 ( 18.875 6.720 -4.179) 20.467 4.676 ( 10.439 -3.872 2.658) 11.447 5.218 ( 10.438 -4.492 7.474) 13.601 5.378 ( 9.628 -5.393 -4.799) 12.034 7.030 ( 2.051 22.988 -1.701) 23.141 7.417 ( -6.408 9.630 -1.121) 11.621 9.080 ( 12.667 -23.098 1.121) 26.367 9.296 ( 10.132 -15.255 0.117) 18.313 10.058 ( 14.560 -12.161 2.439) 19.126 10.531 ( 31.260 -0.045 2.657) 31.372 10.756 ( -6.013 2.138 3.519) 7.288 12.125 ( -5.744 13.082 -0.414) 14.294 12.189 ( 27.104 7.424 -4.131) 28.405 13.140 ( -13.302 -13.794 -3.280) 19.442 15.080 ( 38.287 -27.925 -0.571) 47.392 16.993 ( -27.734 -34.654 0.086) 44.386 19.709 ( 18.404 20.656 -5.871) 28.281 20.785 ( -12.550 17.298 0.517) 21.377 22.827 ( 1.271 3.168 5.805) 6.734 23.326 ( -17.851 7.659 1.643) 19.494 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.157 ( 7.137 5.240 6.027) 10.711 3.278 ( -4.780 4.994 1.907) 7.171 3.340 ( 5.809 3.397 -4.694) 8.205 3.435 ( -3.295 0.495 -4.444) 5.554 4.479 ( 16.142 5.653 -2.335) 17.262 4.711 ( -6.105 2.708 -0.587) 6.705 5.421 ( 8.164 -8.887 6.263) 13.596 5.494 ( 1.326 -8.357 0.082) 8.462 7.105 ( 6.058 15.079 -1.131) 16.290 7.260 ( -8.688 10.555 -0.847) 13.697 9.291 ( 8.158 -21.587 0.045) 23.077 9.386 ( -0.738 -17.429 -0.390) 17.449 10.341 ( 13.520 -10.299 2.926) 17.246 10.583 ( -10.428 -4.207 3.771) 11.860 11.191 ( 32.550 -0.152 0.749) 32.559 11.781 ( -25.311 4.383 -0.277) 25.690 12.663 ( 18.554 2.667 -3.336) 19.039 12.935 ( -9.863 -3.486 -3.204) 10.941 15.792 ( 33.375 -32.674 -0.457) 46.708 16.420 ( -29.945 -34.890 -0.169) 45.978 20.086 ( 19.407 18.974 -3.476) 27.362 20.468 ( -18.377 17.665 -1.172) 25.517 22.887 ( 4.956 6.263 4.238) 9.041 23.040 ( -10.800 8.017 2.655) 13.710 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.767 ( 12.313 12.313 30.030) 34.714 3.112 ( 8.047 8.047 7.099) 13.413 3.245 ( 9.011 9.011 -3.463) 13.205 3.312 ( 11.951 11.951 -24.827) 30.034 3.727 ( 4.128 4.128 -2.826) 6.486 4.042 ( 1.721 1.721 1.135) 2.685 4.964 ( 7.394 7.394 -0.794) 10.486 5.008 ( 7.258 7.258 0.109) 10.265 7.359 ( 30.289 30.289 -2.198) 42.892 7.688 ( 6.220 6.220 -3.786) 9.577 8.369 ( -1.282 -1.282 3.465) 3.911 8.474 ( -14.026 -14.026 -0.492) 19.842 9.530 ( 5.021 5.021 2.608) 7.565 9.736 ( 12.124 12.124 4.659) 17.768 10.957 ( -0.708 -0.708 5.925) 6.009 11.353 ( 26.181 26.181 -7.091) 37.698 12.115 ( 21.577 21.577 -0.458) 30.517 13.536 ( -24.067 -24.067 -3.606) 34.226 13.606 ( 17.733 17.733 0.120) 25.078 17.460 ( -28.821 -28.821 0.154) 40.759 19.377 ( 19.614 19.614 -8.377) 28.976 21.141 ( 8.407 8.407 1.276) 11.958 22.847 ( -1.688 -1.688 6.353) 6.787 24.031 ( -10.712 -10.712 2.475) 15.350 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 9.475 12.168 23.628) 28.215 3.246 ( 6.024 7.057 0.132) 9.280 3.363 ( 3.101 1.462 -1.141) 3.613 3.523 ( 6.226 11.485 -15.679) 20.408 3.947 ( 16.502 11.745 -4.091) 20.664 4.198 ( 14.791 -6.104 3.188) 16.315 5.106 ( 6.266 4.022 2.907) 7.993 5.158 ( 7.620 2.578 -1.920) 8.270 7.588 ( -5.855 28.655 -1.966) 29.313 7.719 ( -2.824 10.610 -3.355) 11.481 8.428 ( 7.525 -17.946 2.878) 19.671 8.553 ( 19.973 -25.253 -2.054) 32.262 9.618 ( 3.614 -6.865 1.475) 7.897 10.059 ( 20.432 6.628 4.594) 21.966 10.869 ( -7.656 -4.787 5.059) 10.350 11.917 ( 29.178 23.430 -4.908) 37.742 12.480 ( 11.029 22.959 -0.670) 25.479 13.078 ( -18.817 -22.987 -3.446) 29.906 14.090 ( 28.545 0.583 -0.029) 28.551 16.889 ( -28.480 -31.413 0.056) 42.402 19.719 ( 15.660 15.343 -6.305) 22.812 21.180 ( -4.184 5.544 1.315) 7.069 22.859 ( 2.543 3.522 4.761) 6.445 23.762 ( -15.363 -1.704 2.064) 15.594 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.150 ( 7.006 9.686 16.256) 20.178 3.352 ( 4.091 4.983 -1.942) 6.734 3.396 ( 0.946 2.487 -0.090) 2.662 3.563 ( -0.803 10.826 -10.527) 15.122 4.303 ( 17.768 11.493 -2.715) 21.334 4.550 ( 16.711 -8.116 3.581) 18.919 5.206 ( 4.109 2.223 5.137) 6.943 5.294 ( 5.423 -2.873 -1.908) 6.427 7.421 ( -6.978 15.911 -1.592) 17.447 7.608 ( -7.478 9.216 -1.731) 11.994 8.628 ( 11.627 -21.936 0.349) 24.829 8.946 ( 13.878 -19.673 -2.580) 24.213 9.714 ( 8.123 -19.157 0.606) 20.817 10.546 ( 27.934 1.163 4.068) 28.252 10.659 ( -13.204 -11.176 3.915) 17.736 12.315 ( -22.935 -0.909 -0.812) 22.967 12.472 ( 24.555 20.451 -3.865) 32.189 12.990 ( 5.445 4.858 -2.316) 7.656 14.676 ( 29.280 -12.794 -0.206) 31.954 16.328 ( -27.814 -31.666 -0.020) 42.147 20.027 ( 15.734 11.785 -4.471) 20.160 21.001 ( -12.909 4.257 0.631) 13.607 22.932 ( 4.540 7.087 3.621) 9.162 23.456 ( -14.467 4.758 1.978) 15.357 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.271 ( 5.175 6.491 11.118) 13.875 3.352 ( -2.790 3.089 7.133) 8.258 3.457 ( 3.900 7.393 -7.492) 11.225 3.524 ( -2.791 8.625 -9.167) 12.892 4.612 ( 12.227 6.981 -0.556) 14.091 4.740 ( 0.893 -0.878 1.509) 1.961 5.293 ( 4.650 -2.948 4.641) 7.200 5.351 ( -0.179 -5.534 1.187) 5.663 7.363 ( 1.254 10.572 -1.186) 10.712 7.454 ( -7.066 8.544 -0.986) 11.131 8.861 ( 10.978 -21.407 -1.420) 24.099 9.027 ( -4.230 -18.660 -2.294) 19.270 9.984 ( 17.664 -23.307 0.926) 29.259 10.347 ( -17.597 -18.249 2.348) 25.459 11.148 ( 31.510 -3.886 2.477) 31.845 11.768 ( -30.024 -6.313 0.466) 30.684 12.875 ( 14.751 18.044 -2.875) 23.483 13.043 ( -2.164 14.655 -2.443) 15.014 15.241 ( 27.469 -22.538 -0.233) 35.532 15.781 ( -27.099 -28.855 -0.129) 39.586 20.355 ( 17.092 8.432 -2.630) 19.240 20.698 ( -16.849 5.557 -0.818) 17.761 23.040 ( 6.581 8.575 2.855) 11.180 23.206 ( -10.387 7.999 2.290) 13.309 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( 9.589 9.589 20.716) 24.760 3.338 ( 3.297 3.297 3.121) 5.610 3.408 ( 3.525 3.525 -2.291) 5.486 3.804 ( 12.373 12.373 -14.968) 23.027 4.123 ( 2.694 2.694 4.067) 5.573 4.243 ( 15.242 15.242 -3.153) 21.784 5.166 ( 2.633 2.633 1.655) 4.075 5.242 ( 4.752 4.752 2.001) 7.012 7.894 ( 4.159 4.159 -5.996) 8.400 7.953 ( -10.629 -10.629 0.181) 15.032 8.103 ( -1.489 -1.489 7.425) 7.718 8.256 ( 5.740 5.740 -9.080) 12.179 9.478 ( -7.481 -7.481 0.420) 10.588 10.257 ( 13.822 13.822 4.679) 20.099 10.681 ( -13.644 -13.644 4.208) 19.749 12.432 ( 26.245 26.245 -3.204) 37.254 12.581 ( -22.178 -22.178 -3.244) 31.532 12.954 ( 19.787 19.787 -0.659) 27.991 14.237 ( 12.539 12.539 0.206) 17.735 16.286 ( -29.025 -29.025 -0.004) 41.048 19.981 ( 11.651 11.651 -4.799) 17.162 21.167 ( -5.957 -5.957 1.137) 8.501 22.962 ( 6.205 6.205 3.167) 9.329 23.669 ( -7.126 -7.126 1.944) 10.264 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.349 ( 4.140 9.152 13.764) 17.040 3.405 ( 3.002 3.059 6.703) 7.957 3.498 ( 5.441 5.897 -4.546) 9.222 3.851 ( -4.099 17.060 -7.866) 19.229 4.374 ( 17.452 -9.218 1.856) 19.824 4.537 ( 12.976 10.958 -0.902) 17.008 5.223 ( 3.088 -0.153 2.694) 4.101 5.319 ( 2.547 4.737 2.831) 6.078 7.651 ( -11.641 6.719 -0.335) 13.445 7.777 ( -10.438 7.500 -1.770) 12.974 8.224 ( 10.731 -17.774 -0.881) 20.781 8.571 ( 14.120 -15.539 -6.623) 22.016 9.352 ( -2.729 -16.756 -0.377) 16.981 10.340 ( -20.107 -20.179 2.086) 28.563 10.613 ( 21.486 6.467 4.427) 22.870 12.101 ( -24.273 -15.287 -0.870) 28.699 12.946 ( 22.899 25.263 -2.618) 34.197 13.291 ( 12.577 19.413 -0.965) 23.151 14.535 ( 16.425 -2.443 0.205) 16.607 15.739 ( -25.688 -27.386 0.024) 37.548 20.208 ( 11.595 7.107 -3.498) 14.042 20.981 ( -11.895 -5.274 0.337) 13.016 23.085 ( 5.959 7.639 2.345) 9.968 23.503 ( -8.840 0.016 1.803) 9.022 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.411 ( 2.271 6.927 10.550) 12.824 3.435 ( 0.001 5.508 9.147) 10.678 3.617 ( 6.282 8.586 -6.287) 12.358 3.742 ( -6.137 12.358 -6.848) 15.404 4.656 ( 9.182 -6.669 2.440) 11.608 4.712 ( 3.543 1.609 1.196) 4.070 5.287 ( 3.223 1.868 3.045) 4.812 5.335 ( -1.021 4.600 3.011) 5.592 7.527 ( -1.009 6.014 -0.596) 6.127 7.594 ( -7.062 5.340 -0.611) 8.875 8.456 ( 11.812 -18.430 -3.337) 22.143 8.652 ( -5.748 -18.329 -4.767) 19.791 9.492 ( 16.686 -24.476 -1.311) 29.651 9.906 ( -22.617 -24.809 -0.306) 33.573 11.090 ( 25.625 -0.815 3.379) 25.859 11.605 ( -25.606 -8.071 1.430) 26.886 13.307 ( 12.550 23.198 -1.866) 26.441 13.427 ( 0.616 21.147 -1.383) 21.201 14.878 ( 18.094 -14.471 0.135) 23.169 15.269 ( -21.464 -22.797 0.078) 31.312 20.452 ( 12.995 2.239 -2.194) 13.368 20.721 ( -13.677 -2.240 -0.863) 13.886 23.202 ( 6.047 7.182 1.958) 9.591 23.337 ( -7.597 4.787 1.798) 9.158 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 3.847 3.847 7.492) 9.259 3.510 ( 5.169 5.169 11.206) 13.380 3.624 ( 7.022 7.022 -4.529) 10.915 4.149 ( -1.163 -1.163 3.342) 3.725 4.240 ( 8.691 8.691 -5.553) 13.487 4.691 ( 3.477 3.477 1.226) 5.067 5.269 ( 5.131 5.131 2.134) 7.563 5.415 ( 4.161 4.161 5.804) 8.265 7.675 ( -3.468 -3.468 0.480) 4.929 7.819 ( -7.236 -7.236 3.814) 10.921 8.029 ( 2.569 2.569 -8.657) 9.388 8.396 ( -2.687 -2.687 -8.688) 9.483 9.073 ( -9.671 -9.671 -1.431) 13.752 9.886 ( -24.470 -24.470 -0.929) 34.618 10.816 ( 13.664 13.664 4.620) 19.868 11.793 ( -15.416 -15.416 0.973) 21.823 13.417 ( 20.768 20.768 -1.730) 29.422 13.637 ( 13.915 13.915 -0.738) 19.693 14.545 ( 2.938 2.938 0.395) 4.174 15.243 ( -22.070 -22.070 0.160) 31.211 20.337 ( 6.360 6.360 -2.746) 9.404 20.830 ( -9.050 -9.050 -0.356) 12.804 23.219 ( 5.685 5.685 1.730) 8.224 23.469 ( -3.056 -3.056 1.568) 4.597 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.531 ( 2.763 5.445 8.396) 10.381 3.561 ( 0.166 6.003 8.966) 10.791 3.786 ( 9.108 8.130 -3.047) 12.583 3.977 ( -9.783 9.720 -0.934) 13.823 4.511 ( 11.623 -6.512 0.029) 13.323 4.674 ( -4.710 -4.620 1.590) 6.787 5.393 ( 5.831 7.528 4.020) 10.336 5.459 ( -0.369 6.572 6.308) 9.117 7.607 ( -1.286 2.103 0.314) 2.485 7.657 ( -6.186 0.642 0.839) 6.276 8.169 ( 8.797 -9.175 -7.342) 14.680 8.333 ( -6.225 -12.728 -7.486) 16.025 9.063 ( 9.954 -17.266 -3.369) 20.213 9.408 ( -22.308 -23.973 -3.352) 32.918 11.133 ( 17.323 4.876 4.212) 18.482 11.476 ( -16.670 -5.072 2.936) 17.670 13.733 ( 10.261 18.346 -1.195) 21.054 13.809 ( 2.711 15.914 -0.877) 16.167 14.649 ( 7.805 -8.578 0.400) 11.605 14.872 ( -14.914 -16.760 0.306) 22.437 20.475 ( 7.686 0.674 -2.010) 7.973 20.644 ( -9.184 -4.700 -1.196) 10.386 23.316 ( 4.260 4.225 1.476) 6.178 23.397 ( -3.923 1.414 1.440) 4.411 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.86e-04 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.622 ( 3.229 3.229 7.589) 8.858 3.642 ( 1.588 1.588 7.580) 7.906 3.941 ( 7.407 7.407 1.060) 10.528 4.057 ( -2.501 -2.501 3.656) 5.087 4.464 ( 2.621 2.621 -2.706) 4.590 4.563 ( -5.960 -5.960 -0.415) 8.438 5.528 ( 4.814 4.814 7.255) 9.949 5.555 ( 2.224 2.224 8.590) 9.148 7.619 ( -0.192 -0.192 0.697) 0.748 7.633 ( -1.768 -1.768 1.176) 2.763 8.099 ( 0.897 0.897 -10.431) 10.508 8.161 ( -5.151 -5.151 -9.499) 11.971 8.859 ( -1.893 -1.893 -4.749) 5.452 9.002 ( -15.261 -15.261 -5.081) 22.172 11.258 ( 6.842 6.842 4.579) 10.705 11.380 ( -5.218 -5.218 4.141) 8.461 14.000 ( 7.713 7.713 -0.860) 10.942 14.025 ( 5.166 5.166 -0.748) 7.343 14.546 ( -1.269 -1.269 0.500) 1.863 14.616 ( -8.471 -8.471 0.460) 11.989 20.498 ( 1.880 1.880 -1.850) 3.239 20.555 ( -3.879 -3.879 -1.575) 5.707 23.376 ( 2.032 2.032 1.269) 3.142 23.402 ( -0.615 -0.615 1.263) 1.534 =================== 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 3/28392 10.0 873.626 873.626 1416.098 0.000 0.000 0.000 3/28392 20.0 564.610 564.610 739.827 0.000 0.000 0.000 3/28392 30.0 235.109 235.109 289.631 0.000 0.000 0.000 3/28392 40.0 126.694 126.694 153.906 0.000 0.000 0.000 3/28392 50.0 82.794 82.794 99.697 0.000 0.000 0.000 3/28392 60.0 60.182 60.182 71.950 0.000 0.000 0.000 3/28392 70.0 46.779 46.779 55.438 0.000 0.000 0.000 3/28392 80.0 38.136 38.136 44.659 0.000 0.000 0.000 3/28392 90.0 32.231 32.231 37.167 0.000 0.000 0.000 3/28392 100.0 28.013 28.013 31.716 0.000 0.000 0.000 3/28392 110.0 24.885 24.885 27.605 0.000 0.000 0.000 3/28392 120.0 22.488 22.488 24.415 0.000 0.000 0.000 3/28392 130.0 20.596 20.596 21.879 0.000 0.000 0.000 3/28392 140.0 19.062 19.062 19.822 0.000 0.000 0.000 3/28392 150.0 17.790 17.790 18.124 0.000 0.000 0.000 3/28392 160.0 16.714 16.714 16.702 0.000 0.000 0.000 3/28392 170.0 15.788 15.788 15.495 0.000 0.000 0.000 3/28392 180.0 14.978 14.978 14.459 0.000 0.000 0.000 3/28392 190.0 14.262 14.262 13.559 0.000 0.000 0.000 3/28392 200.0 13.621 13.621 12.772 0.000 0.000 0.000 3/28392 210.0 13.044 13.044 12.076 0.000 0.000 0.000 3/28392 220.0 12.518 12.518 11.457 0.000 0.000 0.000 3/28392 230.0 12.038 12.038 10.902 0.000 0.000 0.000 3/28392 240.0 11.596 11.596 10.402 0.000 0.000 0.000 3/28392 250.0 11.187 11.187 9.949 0.000 0.000 0.000 3/28392 260.0 10.808 10.808 9.536 0.000 0.000 0.000 3/28392 270.0 10.454 10.454 9.158 0.000 0.000 0.000 3/28392 280.0 10.124 10.124 8.811 0.000 0.000 0.000 3/28392 290.0 9.814 9.814 8.491 0.000 0.000 0.000 3/28392 300.0 9.523 9.523 8.194 0.000 0.000 0.000 3/28392 310.0 9.249 9.249 7.919 0.000 0.000 0.000 3/28392 320.0 8.991 8.991 7.662 0.000 0.000 0.000 3/28392 330.0 8.746 8.746 7.422 0.000 0.000 0.000 3/28392 340.0 8.515 8.515 7.198 0.000 0.000 0.000 3/28392 350.0 8.295 8.295 6.987 0.000 0.000 0.000 3/28392 360.0 8.086 8.086 6.788 0.000 0.000 0.000 3/28392 370.0 7.888 7.888 6.601 0.000 0.000 0.000 3/28392 380.0 7.698 7.698 6.425 0.000 0.000 0.000 3/28392 390.0 7.518 7.518 6.258 0.000 0.000 0.000 3/28392 400.0 7.346 7.346 6.099 0.000 0.000 0.000 3/28392 410.0 7.181 7.181 5.949 0.000 0.000 0.000 3/28392 420.0 7.023 7.023 5.806 0.000 0.000 0.000 3/28392 430.0 6.873 6.873 5.670 0.000 0.000 0.000 3/28392 440.0 6.728 6.728 5.541 0.000 0.000 0.000 3/28392 450.0 6.589 6.589 5.417 0.000 0.000 0.000 3/28392 460.0 6.456 6.456 5.299 0.000 0.000 0.000 3/28392 470.0 6.328 6.328 5.186 0.000 0.000 0.000 3/28392 480.0 6.204 6.204 5.077 0.000 0.000 0.000 3/28392 490.0 6.086 6.086 4.974 0.000 0.000 0.000 3/28392 500.0 5.972 5.972 4.874 0.000 0.000 0.000 3/28392 510.0 5.861 5.861 4.778 0.000 0.000 0.000 3/28392 520.0 5.755 5.755 4.687 0.000 0.000 0.000 3/28392 530.0 5.653 5.653 4.598 0.000 0.000 0.000 3/28392 540.0 5.554 5.554 4.513 0.000 0.000 0.000 3/28392 550.0 5.458 5.458 4.431 0.000 0.000 0.000 3/28392 560.0 5.366 5.366 4.352 0.000 0.000 0.000 3/28392 570.0 5.276 5.276 4.276 0.000 0.000 0.000 3/28392 580.0 5.190 5.190 4.203 0.000 0.000 0.000 3/28392 590.0 5.106 5.106 4.132 0.000 0.000 0.000 3/28392 600.0 5.025 5.025 4.063 0.000 0.000 0.000 3/28392 610.0 4.946 4.946 3.997 0.000 0.000 0.000 3/28392 620.0 4.870 4.870 3.932 0.000 0.000 0.000 3/28392 630.0 4.796 4.796 3.870 0.000 0.000 0.000 3/28392 640.0 4.724 4.724 3.810 0.000 0.000 0.000 3/28392 650.0 4.655 4.655 3.751 0.000 0.000 0.000 3/28392 660.0 4.587 4.587 3.695 0.000 0.000 0.000 3/28392 670.0 4.521 4.521 3.640 0.000 0.000 0.000 3/28392 680.0 4.457 4.457 3.587 0.000 0.000 0.000 3/28392 690.0 4.395 4.395 3.535 0.000 0.000 0.000 3/28392 700.0 4.334 4.334 3.485 0.000 0.000 0.000 3/28392 710.0 4.275 4.275 3.436 0.000 0.000 0.000 3/28392 720.0 4.218 4.218 3.388 0.000 0.000 0.000 3/28392 730.0 4.162 4.162 3.342 0.000 0.000 0.000 3/28392 740.0 4.108 4.108 3.297 0.000 0.000 0.000 3/28392 750.0 4.055 4.055 3.253 0.000 0.000 0.000 3/28392 760.0 4.003 4.003 3.211 0.000 0.000 0.000 3/28392 770.0 3.953 3.953 3.169 0.000 0.000 0.000 3/28392 780.0 3.904 3.904 3.129 0.000 0.000 0.000 3/28392 790.0 3.856 3.856 3.089 0.000 0.000 0.000 3/28392 800.0 3.809 3.809 3.051 0.000 0.000 0.000 3/28392 810.0 3.763 3.763 3.013 0.000 0.000 0.000 3/28392 820.0 3.719 3.719 2.977 0.000 0.000 0.000 3/28392 830.0 3.675 3.675 2.941 0.000 0.000 0.000 3/28392 840.0 3.632 3.632 2.906 0.000 0.000 0.000 3/28392 850.0 3.591 3.591 2.872 0.000 0.000 0.000 3/28392 860.0 3.550 3.550 2.839 0.000 0.000 0.000 3/28392 870.0 3.510 3.510 2.806 0.000 0.000 0.000 3/28392 880.0 3.471 3.471 2.775 0.000 0.000 0.000 3/28392 890.0 3.433 3.433 2.743 0.000 0.000 0.000 3/28392 900.0 3.396 3.396 2.713 0.000 0.000 0.000 3/28392 910.0 3.360 3.360 2.683 0.000 0.000 0.000 3/28392 920.0 3.324 3.324 2.654 0.000 0.000 0.000 3/28392 930.0 3.289 3.289 2.626 0.000 0.000 0.000 3/28392 940.0 3.255 3.255 2.598 0.000 0.000 0.000 3/28392 950.0 3.221 3.221 2.571 0.000 0.000 0.000 3/28392 960.0 3.188 3.188 2.544 0.000 0.000 0.000 3/28392 970.0 3.156 3.156 2.518 0.000 0.000 0.000 3/28392 980.0 3.125 3.125 2.492 0.000 0.000 0.000 3/28392 990.0 3.094 3.094 2.467 0.000 0.000 0.000 3/28392 1000.0 3.063 3.063 2.443 0.000 0.000 0.000 3/28392 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|