----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.095095250000000 2.095095250000000 5.003654140000000 b 2.095095250000000 -2.095095250000000 5.003654140000000 c 2.095095250000000 2.095095250000000 -5.003654140000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 *3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 *5 Mg 0.21349934568240 0.21349934568240 0.00000000000000 24.305 6 Mg 0.96349934568240 0.46349934568240 0.50000000000000 24.305 7 Mg 0.53650065431760 0.03650065431760 0.50000000000000 24.305 8 Mg 0.78650065431760 0.78650065431760 0.00000000000000 24.305 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.190190500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.190190500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.007308280000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 2 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 4 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 2 *5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 3 6 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 4 7 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 3 8 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 4 *9 Mg 0.00000000000000 0.00000000000000 0.21349934568240 24.305 > 5 10 Mg 0.00000000000000 0.50000000000000 0.46349934568240 24.305 > 6 11 Mg 0.00000000000000 0.50000000000000 0.03650065431760 24.305 > 7 12 Mg 0.50000000000000 0.50000000000000 0.28650065431760 24.305 > 8 13 Mg 0.50000000000000 0.50000000000000 0.71349934568240 24.305 > 5 14 Mg 0.50000000000000 0.00000000000000 0.96349934568240 24.305 > 6 15 Mg 0.50000000000000 0.00000000000000 0.53650065431760 24.305 > 7 16 Mg 0.00000000000000 0.00000000000000 0.78650065431760 24.305 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.570571500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.570571500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.007308280000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 2 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 2 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 2 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 2 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 2 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 2 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 2 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 2 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 2 19 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 2 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 2 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 2 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 2 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 2 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 2 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 2 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 2 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 2 *37 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 3 38 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 3 39 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 3 40 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 3 41 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 3 42 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 3 43 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 3 44 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 3 45 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 3 46 F 0.16666666666667 0.00000000000000 0.25000000000000 18.998 > 4 47 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 4 48 F 0.83333333333333 0.00000000000000 0.25000000000000 18.998 > 4 49 F 0.16666666666667 0.33333333333333 0.25000000000000 18.998 > 4 50 F 0.50000000000000 0.33333333333333 0.25000000000000 18.998 > 4 51 F 0.83333333333333 0.33333333333333 0.25000000000000 18.998 > 4 52 F 0.16666666666667 0.66666666666667 0.25000000000000 18.998 > 4 53 F 0.50000000000000 0.66666666666667 0.25000000000000 18.998 > 4 54 F 0.83333333333333 0.66666666666667 0.25000000000000 18.998 > 4 55 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 3 56 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 3 57 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 3 58 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 3 59 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 3 60 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 3 61 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 3 62 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 3 63 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 3 64 F 0.00000000000000 0.16666666666667 0.75000000000000 18.998 > 4 65 F 0.33333333333333 0.16666666666667 0.75000000000000 18.998 > 4 66 F 0.66666666666667 0.16666666666667 0.75000000000000 18.998 > 4 67 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 4 68 F 0.33333333333333 0.50000000000000 0.75000000000000 18.998 > 4 69 F 0.66666666666667 0.50000000000000 0.75000000000000 18.998 > 4 70 F 0.00000000000000 0.83333333333333 0.75000000000000 18.998 > 4 71 F 0.33333333333333 0.83333333333333 0.75000000000000 18.998 > 4 72 F 0.66666666666667 0.83333333333333 0.75000000000000 18.998 > 4 *73 Mg 0.00000000000000 0.00000000000000 0.21349934568240 24.305 > 5 74 Mg 0.33333333333333 0.00000000000000 0.21349934568240 24.305 > 5 75 Mg 0.66666666666667 0.00000000000000 0.21349934568240 24.305 > 5 76 Mg 0.00000000000000 0.33333333333333 0.21349934568240 24.305 > 5 77 Mg 0.33333333333333 0.33333333333333 0.21349934568240 24.305 > 5 78 Mg 0.66666666666667 0.33333333333333 0.21349934568240 24.305 > 5 79 Mg 0.00000000000000 0.66666666666667 0.21349934568240 24.305 > 5 80 Mg 0.33333333333333 0.66666666666667 0.21349934568240 24.305 > 5 81 Mg 0.66666666666667 0.66666666666667 0.21349934568240 24.305 > 5 82 Mg 0.00000000000000 0.16666666666667 0.46349934568240 24.305 > 6 83 Mg 0.33333333333333 0.16666666666667 0.46349934568240 24.305 > 6 84 Mg 0.66666666666667 0.16666666666667 0.46349934568240 24.305 > 6 85 Mg 0.00000000000000 0.50000000000000 0.46349934568240 24.305 > 6 86 Mg 0.33333333333333 0.50000000000000 0.46349934568240 24.305 > 6 87 Mg 0.66666666666667 0.50000000000000 0.46349934568240 24.305 > 6 88 Mg 0.00000000000000 0.83333333333333 0.46349934568240 24.305 > 6 89 Mg 0.33333333333333 0.83333333333333 0.46349934568240 24.305 > 6 90 Mg 0.66666666666667 0.83333333333333 0.46349934568240 24.305 > 6 91 Mg 0.00000000000000 0.16666666666667 0.03650065431760 24.305 > 7 92 Mg 0.33333333333333 0.16666666666667 0.03650065431760 24.305 > 7 93 Mg 0.66666666666667 0.16666666666667 0.03650065431760 24.305 > 7 94 Mg 0.00000000000000 0.50000000000000 0.03650065431760 24.305 > 7 95 Mg 0.33333333333333 0.50000000000000 0.03650065431760 24.305 > 7 96 Mg 0.66666666666667 0.50000000000000 0.03650065431760 24.305 > 7 97 Mg 0.00000000000000 0.83333333333333 0.03650065431760 24.305 > 7 98 Mg 0.33333333333333 0.83333333333333 0.03650065431760 24.305 > 7 99 Mg 0.66666666666667 0.83333333333333 0.03650065431760 24.305 > 7 100 Mg 0.16666666666667 0.16666666666667 0.28650065431760 24.305 > 8 101 Mg 0.50000000000000 0.16666666666667 0.28650065431760 24.305 > 8 102 Mg 0.83333333333333 0.16666666666667 0.28650065431760 24.305 > 8 103 Mg 0.16666666666667 0.50000000000000 0.28650065431760 24.305 > 8 104 Mg 0.50000000000000 0.50000000000000 0.28650065431760 24.305 > 8 105 Mg 0.83333333333333 0.50000000000000 0.28650065431760 24.305 > 8 106 Mg 0.16666666666667 0.83333333333333 0.28650065431760 24.305 > 8 107 Mg 0.50000000000000 0.83333333333333 0.28650065431760 24.305 > 8 108 Mg 0.83333333333333 0.83333333333333 0.28650065431760 24.305 > 8 109 Mg 0.16666666666667 0.16666666666667 0.71349934568240 24.305 > 5 110 Mg 0.50000000000000 0.16666666666667 0.71349934568240 24.305 > 5 111 Mg 0.83333333333333 0.16666666666667 0.71349934568240 24.305 > 5 112 Mg 0.16666666666667 0.50000000000000 0.71349934568240 24.305 > 5 113 Mg 0.50000000000000 0.50000000000000 0.71349934568240 24.305 > 5 114 Mg 0.83333333333333 0.50000000000000 0.71349934568240 24.305 > 5 115 Mg 0.16666666666667 0.83333333333333 0.71349934568240 24.305 > 5 116 Mg 0.50000000000000 0.83333333333333 0.71349934568240 24.305 > 5 117 Mg 0.83333333333333 0.83333333333333 0.71349934568240 24.305 > 5 118 Mg 0.16666666666667 0.00000000000000 0.96349934568240 24.305 > 6 119 Mg 0.50000000000000 0.00000000000000 0.96349934568240 24.305 > 6 120 Mg 0.83333333333333 0.00000000000000 0.96349934568240 24.305 > 6 121 Mg 0.16666666666667 0.33333333333333 0.96349934568240 24.305 > 6 122 Mg 0.50000000000000 0.33333333333333 0.96349934568240 24.305 > 6 123 Mg 0.83333333333333 0.33333333333333 0.96349934568240 24.305 > 6 124 Mg 0.16666666666667 0.66666666666667 0.96349934568240 24.305 > 6 125 Mg 0.50000000000000 0.66666666666667 0.96349934568240 24.305 > 6 126 Mg 0.83333333333333 0.66666666666667 0.96349934568240 24.305 > 6 127 Mg 0.16666666666667 0.00000000000000 0.53650065431760 24.305 > 7 128 Mg 0.50000000000000 0.00000000000000 0.53650065431760 24.305 > 7 129 Mg 0.83333333333333 0.00000000000000 0.53650065431760 24.305 > 7 130 Mg 0.16666666666667 0.33333333333333 0.53650065431760 24.305 > 7 131 Mg 0.50000000000000 0.33333333333333 0.53650065431760 24.305 > 7 132 Mg 0.83333333333333 0.33333333333333 0.53650065431760 24.305 > 7 133 Mg 0.16666666666667 0.66666666666667 0.53650065431760 24.305 > 7 134 Mg 0.50000000000000 0.66666666666667 0.53650065431760 24.305 > 7 135 Mg 0.83333333333333 0.66666666666667 0.53650065431760 24.305 > 7 136 Mg 0.00000000000000 0.00000000000000 0.78650065431760 24.305 > 8 137 Mg 0.33333333333333 0.00000000000000 0.78650065431760 24.305 > 8 138 Mg 0.66666666666667 0.00000000000000 0.78650065431760 24.305 > 8 139 Mg 0.00000000000000 0.33333333333333 0.78650065431760 24.305 > 8 140 Mg 0.33333333333333 0.33333333333333 0.78650065431760 24.305 > 8 141 Mg 0.66666666666667 0.33333333333333 0.78650065431760 24.305 > 8 142 Mg 0.00000000000000 0.66666666666667 0.78650065431760 24.305 > 8 143 Mg 0.33333333333333 0.66666666666667 0.78650065431760 24.305 > 8 144 Mg 0.66666666666667 0.66666666666667 0.78650065431760 24.305 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7285669 0.0000000 0.0000000 0.0000000 3.7285669 0.0000000 0.0000000 0.0000000 3.9637318 -------------------------- Born effective charges -------------------------- 1 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 2 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 3 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 4 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 5 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 6 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 7 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 8 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 ---------------------------------------------------------------------------- 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: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.366 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.377 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), 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 22:27:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:27:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.095095250000000 2.095095250000000 5.003654140000000 b 2.095095250000000 -2.095095250000000 5.003654140000000 c 2.095095250000000 2.095095250000000 -5.003654140000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 5 Mg 0.21349934568240 0.21349934568240 0.00000000000000 24.305 6 Mg 0.96349934568240 0.46349934568240 0.50000000000000 24.305 7 Mg 0.53650065431760 0.03650065431760 0.50000000000000 24.305 8 Mg 0.78650065431760 0.78650065431760 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.570571500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.570571500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.007308280000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 10 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 10 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 10 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 10 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 10 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 10 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 10 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 10 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 10 19 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 10 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 10 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 10 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 10 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 10 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 10 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 10 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 10 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 10 37 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 37 38 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 37 39 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 37 40 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 37 41 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 37 42 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 37 43 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 37 44 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 37 45 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 37 46 F 0.16666666666667 0.00000000000000 0.25000000000000 18.998 > 46 47 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 46 48 F 0.83333333333333 0.00000000000000 0.25000000000000 18.998 > 46 49 F 0.16666666666667 0.33333333333333 0.25000000000000 18.998 > 46 50 F 0.50000000000000 0.33333333333333 0.25000000000000 18.998 > 46 51 F 0.83333333333333 0.33333333333333 0.25000000000000 18.998 > 46 52 F 0.16666666666667 0.66666666666667 0.25000000000000 18.998 > 46 53 F 0.50000000000000 0.66666666666667 0.25000000000000 18.998 > 46 54 F 0.83333333333333 0.66666666666667 0.25000000000000 18.998 > 46 55 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 56 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 57 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 58 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 59 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 60 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 61 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 62 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 63 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 64 F 0.00000000000000 0.16666666666667 0.75000000000000 18.998 > 46 65 F 0.33333333333333 0.16666666666667 0.75000000000000 18.998 > 46 66 F 0.66666666666667 0.16666666666667 0.75000000000000 18.998 > 46 67 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 46 68 F 0.33333333333333 0.50000000000000 0.75000000000000 18.998 > 46 69 F 0.66666666666667 0.50000000000000 0.75000000000000 18.998 > 46 70 F 0.00000000000000 0.83333333333333 0.75000000000000 18.998 > 46 71 F 0.33333333333333 0.83333333333333 0.75000000000000 18.998 > 46 72 F 0.66666666666667 0.83333333333333 0.75000000000000 18.998 > 46 73 Mg 0.00000000000000 0.00000000000000 0.21349934568240 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.21349934568240 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.21349934568240 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.21349934568240 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.21349934568240 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.21349934568240 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.21349934568240 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.21349934568240 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.21349934568240 24.305 > 73 82 Mg 0.00000000000000 0.16666666666667 0.46349934568240 24.305 > 82 83 Mg 0.33333333333333 0.16666666666667 0.46349934568240 24.305 > 82 84 Mg 0.66666666666667 0.16666666666667 0.46349934568240 24.305 > 82 85 Mg 0.00000000000000 0.50000000000000 0.46349934568240 24.305 > 82 86 Mg 0.33333333333333 0.50000000000000 0.46349934568240 24.305 > 82 87 Mg 0.66666666666667 0.50000000000000 0.46349934568240 24.305 > 82 88 Mg 0.00000000000000 0.83333333333333 0.46349934568240 24.305 > 82 89 Mg 0.33333333333333 0.83333333333333 0.46349934568240 24.305 > 82 90 Mg 0.66666666666667 0.83333333333333 0.46349934568240 24.305 > 82 91 Mg 0.00000000000000 0.16666666666667 0.03650065431760 24.305 > 91 92 Mg 0.33333333333333 0.16666666666667 0.03650065431760 24.305 > 91 93 Mg 0.66666666666667 0.16666666666667 0.03650065431760 24.305 > 91 94 Mg 0.00000000000000 0.50000000000000 0.03650065431760 24.305 > 91 95 Mg 0.33333333333333 0.50000000000000 0.03650065431760 24.305 > 91 96 Mg 0.66666666666667 0.50000000000000 0.03650065431760 24.305 > 91 97 Mg 0.00000000000000 0.83333333333333 0.03650065431760 24.305 > 91 98 Mg 0.33333333333333 0.83333333333333 0.03650065431760 24.305 > 91 99 Mg 0.66666666666667 0.83333333333333 0.03650065431760 24.305 > 91 100 Mg 0.16666666666667 0.16666666666667 0.28650065431760 24.305 > 100 101 Mg 0.50000000000000 0.16666666666667 0.28650065431760 24.305 > 100 102 Mg 0.83333333333333 0.16666666666667 0.28650065431760 24.305 > 100 103 Mg 0.16666666666667 0.50000000000000 0.28650065431760 24.305 > 100 104 Mg 0.50000000000000 0.50000000000000 0.28650065431760 24.305 > 100 105 Mg 0.83333333333333 0.50000000000000 0.28650065431760 24.305 > 100 106 Mg 0.16666666666667 0.83333333333333 0.28650065431760 24.305 > 100 107 Mg 0.50000000000000 0.83333333333333 0.28650065431760 24.305 > 100 108 Mg 0.83333333333333 0.83333333333333 0.28650065431760 24.305 > 100 109 Mg 0.16666666666667 0.16666666666667 0.71349934568240 24.305 > 73 110 Mg 0.50000000000000 0.16666666666667 0.71349934568240 24.305 > 73 111 Mg 0.83333333333333 0.16666666666667 0.71349934568240 24.305 > 73 112 Mg 0.16666666666667 0.50000000000000 0.71349934568240 24.305 > 73 113 Mg 0.50000000000000 0.50000000000000 0.71349934568240 24.305 > 73 114 Mg 0.83333333333333 0.50000000000000 0.71349934568240 24.305 > 73 115 Mg 0.16666666666667 0.83333333333333 0.71349934568240 24.305 > 73 116 Mg 0.50000000000000 0.83333333333333 0.71349934568240 24.305 > 73 117 Mg 0.83333333333333 0.83333333333333 0.71349934568240 24.305 > 73 118 Mg 0.16666666666667 0.00000000000000 0.96349934568240 24.305 > 82 119 Mg 0.50000000000000 0.00000000000000 0.96349934568240 24.305 > 82 120 Mg 0.83333333333333 0.00000000000000 0.96349934568240 24.305 > 82 121 Mg 0.16666666666667 0.33333333333333 0.96349934568240 24.305 > 82 122 Mg 0.50000000000000 0.33333333333333 0.96349934568240 24.305 > 82 123 Mg 0.83333333333333 0.33333333333333 0.96349934568240 24.305 > 82 124 Mg 0.16666666666667 0.66666666666667 0.96349934568240 24.305 > 82 125 Mg 0.50000000000000 0.66666666666667 0.96349934568240 24.305 > 82 126 Mg 0.83333333333333 0.66666666666667 0.96349934568240 24.305 > 82 127 Mg 0.16666666666667 0.00000000000000 0.53650065431760 24.305 > 91 128 Mg 0.50000000000000 0.00000000000000 0.53650065431760 24.305 > 91 129 Mg 0.83333333333333 0.00000000000000 0.53650065431760 24.305 > 91 130 Mg 0.16666666666667 0.33333333333333 0.53650065431760 24.305 > 91 131 Mg 0.50000000000000 0.33333333333333 0.53650065431760 24.305 > 91 132 Mg 0.83333333333333 0.33333333333333 0.53650065431760 24.305 > 91 133 Mg 0.16666666666667 0.66666666666667 0.53650065431760 24.305 > 91 134 Mg 0.50000000000000 0.66666666666667 0.53650065431760 24.305 > 91 135 Mg 0.83333333333333 0.66666666666667 0.53650065431760 24.305 > 91 136 Mg 0.00000000000000 0.00000000000000 0.78650065431760 24.305 > 100 137 Mg 0.33333333333333 0.00000000000000 0.78650065431760 24.305 > 100 138 Mg 0.66666666666667 0.00000000000000 0.78650065431760 24.305 > 100 139 Mg 0.00000000000000 0.33333333333333 0.78650065431760 24.305 > 100 140 Mg 0.33333333333333 0.33333333333333 0.78650065431760 24.305 > 100 141 Mg 0.66666666666667 0.33333333333333 0.78650065431760 24.305 > 100 142 Mg 0.00000000000000 0.66666666666667 0.78650065431760 24.305 > 100 143 Mg 0.33333333333333 0.66666666666667 0.78650065431760 24.305 > 100 144 Mg 0.66666666666667 0.66666666666667 0.78650065431760 24.305 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7285669 0.0000000 0.0000000 0.0000000 3.7285669 0.0000000 0.0000000 0.0000000 3.9637318 -------------------------- Born effective charges -------------------------- 1 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 2 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 3 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 4 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 5 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 6 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 7 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 8 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:27:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:27:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.095095250000000 2.095095250000000 5.003654140000000 b 2.095095250000000 -2.095095250000000 5.003654140000000 c 2.095095250000000 2.095095250000000 -5.003654140000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 2 N 0.75000000000000 0.25000000000000 0.50000000000000 14.007 3 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 4 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 5 Mg 0.21349934568240 0.21349934568240 0.00000000000000 24.305 6 Mg 0.96349934568240 0.46349934568240 0.50000000000000 24.305 7 Mg 0.53650065431760 0.03650065431760 0.50000000000000 24.305 8 Mg 0.78650065431760 0.78650065431760 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.570571500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.570571500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.007308280000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 1 2 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 1 3 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 1 4 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 1 5 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 1 6 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 1 7 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 1 8 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 1 9 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 1 10 N 0.00000000000000 0.16666666666667 0.25000000000000 14.007 > 10 11 N 0.33333333333333 0.16666666666667 0.25000000000000 14.007 > 10 12 N 0.66666666666667 0.16666666666667 0.25000000000000 14.007 > 10 13 N 0.00000000000000 0.50000000000000 0.25000000000000 14.007 > 10 14 N 0.33333333333333 0.50000000000000 0.25000000000000 14.007 > 10 15 N 0.66666666666667 0.50000000000000 0.25000000000000 14.007 > 10 16 N 0.00000000000000 0.83333333333333 0.25000000000000 14.007 > 10 17 N 0.33333333333333 0.83333333333333 0.25000000000000 14.007 > 10 18 N 0.66666666666667 0.83333333333333 0.25000000000000 14.007 > 10 19 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 20 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 21 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 22 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 23 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 24 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 25 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 26 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 27 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 28 N 0.16666666666667 0.00000000000000 0.75000000000000 14.007 > 10 29 N 0.50000000000000 0.00000000000000 0.75000000000000 14.007 > 10 30 N 0.83333333333333 0.00000000000000 0.75000000000000 14.007 > 10 31 N 0.16666666666667 0.33333333333333 0.75000000000000 14.007 > 10 32 N 0.50000000000000 0.33333333333333 0.75000000000000 14.007 > 10 33 N 0.83333333333333 0.33333333333333 0.75000000000000 14.007 > 10 34 N 0.16666666666667 0.66666666666667 0.75000000000000 14.007 > 10 35 N 0.50000000000000 0.66666666666667 0.75000000000000 14.007 > 10 36 N 0.83333333333333 0.66666666666667 0.75000000000000 14.007 > 10 37 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 37 38 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 37 39 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 37 40 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 37 41 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 37 42 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 37 43 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 37 44 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 37 45 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 37 46 F 0.16666666666667 0.00000000000000 0.25000000000000 18.998 > 46 47 F 0.50000000000000 0.00000000000000 0.25000000000000 18.998 > 46 48 F 0.83333333333333 0.00000000000000 0.25000000000000 18.998 > 46 49 F 0.16666666666667 0.33333333333333 0.25000000000000 18.998 > 46 50 F 0.50000000000000 0.33333333333333 0.25000000000000 18.998 > 46 51 F 0.83333333333333 0.33333333333333 0.25000000000000 18.998 > 46 52 F 0.16666666666667 0.66666666666667 0.25000000000000 18.998 > 46 53 F 0.50000000000000 0.66666666666667 0.25000000000000 18.998 > 46 54 F 0.83333333333333 0.66666666666667 0.25000000000000 18.998 > 46 55 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 37 56 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 37 57 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 37 58 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 37 59 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 37 60 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 37 61 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 37 62 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 37 63 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 37 64 F 0.00000000000000 0.16666666666667 0.75000000000000 18.998 > 46 65 F 0.33333333333333 0.16666666666667 0.75000000000000 18.998 > 46 66 F 0.66666666666667 0.16666666666667 0.75000000000000 18.998 > 46 67 F 0.00000000000000 0.50000000000000 0.75000000000000 18.998 > 46 68 F 0.33333333333333 0.50000000000000 0.75000000000000 18.998 > 46 69 F 0.66666666666667 0.50000000000000 0.75000000000000 18.998 > 46 70 F 0.00000000000000 0.83333333333333 0.75000000000000 18.998 > 46 71 F 0.33333333333333 0.83333333333333 0.75000000000000 18.998 > 46 72 F 0.66666666666667 0.83333333333333 0.75000000000000 18.998 > 46 73 Mg 0.00000000000000 0.00000000000000 0.21349934568240 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.21349934568240 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.21349934568240 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.21349934568240 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.21349934568240 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.21349934568240 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.21349934568240 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.21349934568240 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.21349934568240 24.305 > 73 82 Mg 0.00000000000000 0.16666666666667 0.46349934568240 24.305 > 82 83 Mg 0.33333333333333 0.16666666666667 0.46349934568240 24.305 > 82 84 Mg 0.66666666666667 0.16666666666667 0.46349934568240 24.305 > 82 85 Mg 0.00000000000000 0.50000000000000 0.46349934568240 24.305 > 82 86 Mg 0.33333333333333 0.50000000000000 0.46349934568240 24.305 > 82 87 Mg 0.66666666666667 0.50000000000000 0.46349934568240 24.305 > 82 88 Mg 0.00000000000000 0.83333333333333 0.46349934568240 24.305 > 82 89 Mg 0.33333333333333 0.83333333333333 0.46349934568240 24.305 > 82 90 Mg 0.66666666666667 0.83333333333333 0.46349934568240 24.305 > 82 91 Mg 0.00000000000000 0.16666666666667 0.03650065431760 24.305 > 91 92 Mg 0.33333333333333 0.16666666666667 0.03650065431760 24.305 > 91 93 Mg 0.66666666666667 0.16666666666667 0.03650065431760 24.305 > 91 94 Mg 0.00000000000000 0.50000000000000 0.03650065431760 24.305 > 91 95 Mg 0.33333333333333 0.50000000000000 0.03650065431760 24.305 > 91 96 Mg 0.66666666666667 0.50000000000000 0.03650065431760 24.305 > 91 97 Mg 0.00000000000000 0.83333333333333 0.03650065431760 24.305 > 91 98 Mg 0.33333333333333 0.83333333333333 0.03650065431760 24.305 > 91 99 Mg 0.66666666666667 0.83333333333333 0.03650065431760 24.305 > 91 100 Mg 0.16666666666667 0.16666666666667 0.28650065431760 24.305 > 100 101 Mg 0.50000000000000 0.16666666666667 0.28650065431760 24.305 > 100 102 Mg 0.83333333333333 0.16666666666667 0.28650065431760 24.305 > 100 103 Mg 0.16666666666667 0.50000000000000 0.28650065431760 24.305 > 100 104 Mg 0.50000000000000 0.50000000000000 0.28650065431760 24.305 > 100 105 Mg 0.83333333333333 0.50000000000000 0.28650065431760 24.305 > 100 106 Mg 0.16666666666667 0.83333333333333 0.28650065431760 24.305 > 100 107 Mg 0.50000000000000 0.83333333333333 0.28650065431760 24.305 > 100 108 Mg 0.83333333333333 0.83333333333333 0.28650065431760 24.305 > 100 109 Mg 0.16666666666667 0.16666666666667 0.71349934568240 24.305 > 73 110 Mg 0.50000000000000 0.16666666666667 0.71349934568240 24.305 > 73 111 Mg 0.83333333333333 0.16666666666667 0.71349934568240 24.305 > 73 112 Mg 0.16666666666667 0.50000000000000 0.71349934568240 24.305 > 73 113 Mg 0.50000000000000 0.50000000000000 0.71349934568240 24.305 > 73 114 Mg 0.83333333333333 0.50000000000000 0.71349934568240 24.305 > 73 115 Mg 0.16666666666667 0.83333333333333 0.71349934568240 24.305 > 73 116 Mg 0.50000000000000 0.83333333333333 0.71349934568240 24.305 > 73 117 Mg 0.83333333333333 0.83333333333333 0.71349934568240 24.305 > 73 118 Mg 0.16666666666667 0.00000000000000 0.96349934568240 24.305 > 82 119 Mg 0.50000000000000 0.00000000000000 0.96349934568240 24.305 > 82 120 Mg 0.83333333333333 0.00000000000000 0.96349934568240 24.305 > 82 121 Mg 0.16666666666667 0.33333333333333 0.96349934568240 24.305 > 82 122 Mg 0.50000000000000 0.33333333333333 0.96349934568240 24.305 > 82 123 Mg 0.83333333333333 0.33333333333333 0.96349934568240 24.305 > 82 124 Mg 0.16666666666667 0.66666666666667 0.96349934568240 24.305 > 82 125 Mg 0.50000000000000 0.66666666666667 0.96349934568240 24.305 > 82 126 Mg 0.83333333333333 0.66666666666667 0.96349934568240 24.305 > 82 127 Mg 0.16666666666667 0.00000000000000 0.53650065431760 24.305 > 91 128 Mg 0.50000000000000 0.00000000000000 0.53650065431760 24.305 > 91 129 Mg 0.83333333333333 0.00000000000000 0.53650065431760 24.305 > 91 130 Mg 0.16666666666667 0.33333333333333 0.53650065431760 24.305 > 91 131 Mg 0.50000000000000 0.33333333333333 0.53650065431760 24.305 > 91 132 Mg 0.83333333333333 0.33333333333333 0.53650065431760 24.305 > 91 133 Mg 0.16666666666667 0.66666666666667 0.53650065431760 24.305 > 91 134 Mg 0.50000000000000 0.66666666666667 0.53650065431760 24.305 > 91 135 Mg 0.83333333333333 0.66666666666667 0.53650065431760 24.305 > 91 136 Mg 0.00000000000000 0.00000000000000 0.78650065431760 24.305 > 100 137 Mg 0.33333333333333 0.00000000000000 0.78650065431760 24.305 > 100 138 Mg 0.66666666666667 0.00000000000000 0.78650065431760 24.305 > 100 139 Mg 0.00000000000000 0.33333333333333 0.78650065431760 24.305 > 100 140 Mg 0.33333333333333 0.33333333333333 0.78650065431760 24.305 > 100 141 Mg 0.66666666666667 0.33333333333333 0.78650065431760 24.305 > 100 142 Mg 0.00000000000000 0.66666666666667 0.78650065431760 24.305 > 100 143 Mg 0.33333333333333 0.66666666666667 0.78650065431760 24.305 > 100 144 Mg 0.66666666666667 0.66666666666667 0.78650065431760 24.305 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7285669 0.0000000 0.0000000 0.0000000 3.7285669 0.0000000 0.0000000 0.0000000 3.9637318 -------------------------- Born effective charges -------------------------- 1 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 2 N -2.0679175 0.0000000 0.0000000 0.0000000 -2.0679175 0.0000000 0.0000000 0.0000000 -2.4408973 3 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 4 F -1.6783208 0.0000000 0.0000000 0.0000000 -1.6783208 0.0000000 0.0000000 0.0000000 -1.1688881 5 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 6 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 7 Mg 1.6317495 0.0000000 0.0000000 0.0000000 2.1144887 0.0000000 0.0000000 0.0000000 1.8048927 8 Mg 2.1144887 0.0000000 0.0000000 0.0000000 1.6317495 0.0000000 0.0000000 0.0000000 1.8048927 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 ... Generalized regular grid: [ 1 12 120 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 5 5 0 ] 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: 0.93, Number of G-points: 309, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 147 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 3.430 ( 0.000 -0.000 0.000) 0.000 4.358 ( 0.000 -0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 -0.000) 0.000 8.900 ( 0.000 0.000 -0.000) 0.000 8.900 ( 0.000 -0.000 0.000) 0.000 9.217 ( -0.000 0.000 0.000) 0.000 9.217 ( 0.000 0.000 -0.000) 0.000 9.243 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 -0.000 0.000) 0.000 9.839 ( -0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 -0.000) 0.000 11.300 ( 0.000 -0.000 0.000) 0.000 11.492 ( 0.000 -0.000 0.000) 0.000 11.492 ( 0.000 -0.000 0.000) 0.000 14.301 ( 0.000 0.000 -0.000) 0.000 16.073 ( -0.000 0.000 -0.000) 0.000 16.073 ( 0.000 -0.000 -0.000) 0.000 16.339 ( 0.000 0.000 -0.000) 0.000 16.339 ( 0.000 -0.000 0.000) 0.000 16.941 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 25.105 25.105 0.000) 35.504 1.435 ( 36.113 36.113 0.000) 51.071 2.700 ( 66.548 66.548 0.000) 94.113 3.526 ( 5.195 5.195 0.000) 7.347 4.322 ( -1.674 -1.674 0.000) 2.367 5.850 ( -0.147 -0.147 0.000) 0.207 6.407 ( 25.968 25.968 0.000) 36.724 8.842 ( -3.010 -3.010 0.000) 4.257 8.883 ( -13.328 -13.328 0.000) 18.848 8.916 ( -10.298 -10.298 0.000) 14.564 9.136 ( 7.212 7.212 0.000) 10.199 9.212 ( -0.499 -0.499 0.000) 0.706 9.599 ( -11.300 -11.300 0.000) 15.981 10.485 ( 22.905 22.905 0.000) 32.393 11.338 ( 1.294 1.294 0.000) 1.830 11.467 ( -1.218 -1.218 0.000) 1.723 11.631 ( -7.472 -7.472 0.000) 10.566 11.910 ( 18.418 18.418 0.000) 26.047 14.274 ( -1.478 -1.478 0.000) 2.091 16.019 ( -2.784 -2.784 0.000) 3.937 16.279 ( -2.855 -2.855 0.000) 4.037 16.350 ( 0.656 0.656 0.000) 0.928 16.922 ( -0.787 -0.787 0.000) 1.113 20.062 ( -4.937 -4.937 0.000) 6.983 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 20.654 20.654 0.000) 29.209 2.857 ( 34.732 34.732 0.000) 49.119 3.873 ( 12.478 12.478 0.000) 17.647 4.249 ( -1.311 -1.311 0.000) 1.854 5.245 ( 60.866 60.866 0.000) 86.077 5.850 ( 0.272 0.272 0.000) 0.384 7.703 ( 35.654 35.654 0.000) 50.422 8.431 ( -9.297 -9.297 0.000) 13.148 8.438 ( -10.716 -10.716 0.000) 15.155 8.653 ( -6.422 -6.422 0.000) 9.082 8.996 ( -16.788 -16.788 0.000) 23.742 9.174 ( -2.996 -2.996 0.000) 4.237 9.504 ( 8.451 8.451 0.000) 11.952 11.140 ( -14.155 -14.155 0.000) 20.018 11.350 ( -1.214 -1.214 0.000) 1.717 11.396 ( -2.465 -2.465 0.000) 3.485 11.506 ( 24.559 24.559 0.000) 34.731 12.781 ( 24.062 24.062 0.000) 34.029 14.178 ( -3.288 -3.288 0.000) 4.649 15.844 ( -6.135 -6.135 0.000) 8.677 16.131 ( -4.298 -4.298 0.000) 6.079 16.403 ( 2.160 2.160 0.000) 3.054 16.902 ( 0.145 0.145 0.000) 0.205 19.780 ( -9.137 -9.137 0.000) 12.921 ======================= Grid point 3 (4/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 10.596 10.596 0.000) 14.985 3.841 ( 5.414 5.414 0.000) 7.656 4.519 ( 19.516 19.516 0.000) 27.599 4.560 ( 25.844 25.844 0.000) 36.549 5.878 ( 1.146 1.146 0.000) 1.621 7.478 ( 49.244 49.244 0.000) 69.642 8.021 ( -7.306 -7.306 0.000) 10.333 8.147 ( -4.151 -4.151 0.000) 5.871 8.272 ( -18.260 -18.260 0.000) 25.824 8.353 ( -8.163 -8.163 0.000) 11.544 8.951 ( 13.891 13.891 0.000) 19.645 9.038 ( -3.976 -3.976 0.000) 5.623 9.895 ( 19.162 19.162 0.000) 27.100 10.366 ( -22.275 -22.275 0.000) 31.502 11.214 ( -5.797 -5.797 0.000) 8.198 11.248 ( -5.337 -5.337 0.000) 7.547 12.550 ( 25.964 25.964 0.000) 36.719 13.755 ( 24.059 24.059 0.000) 34.024 14.040 ( -3.072 -3.072 0.000) 4.345 15.529 ( -9.503 -9.503 0.000) 13.439 15.959 ( -4.023 -4.023 0.000) 5.690 16.520 ( 3.571 3.571 0.000) 5.050 16.945 ( 1.886 1.886 0.000) 2.667 19.339 ( -13.053 -13.053 0.000) 18.459 ======================= Grid point 4 (5/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 3.111 3.111 0.000) 4.399 3.756 ( -5.407 -5.407 0.000) 7.646 5.308 ( 17.931 17.931 0.000) 25.358 5.690 ( 16.962 16.962 0.000) 23.988 6.039 ( 16.019 16.019 0.000) 22.655 7.640 ( -11.994 -11.994 0.000) 16.962 7.799 ( -3.970 -3.970 0.000) 5.614 7.934 ( -3.108 -3.108 0.000) 4.396 8.054 ( -6.374 -6.374 0.000) 9.014 8.759 ( -15.340 -15.340 0.000) 21.694 8.787 ( -5.453 -5.453 0.000) 7.711 8.869 ( -4.549 -4.549 0.000) 6.434 9.948 ( 20.745 20.745 0.000) 29.338 10.892 ( -10.044 -10.044 0.000) 14.204 10.956 ( -9.219 -9.219 0.000) 13.038 11.043 ( 30.242 30.242 0.000) 42.768 13.501 ( 21.097 21.097 0.000) 29.836 13.979 ( 0.404 0.404 0.000) 0.571 14.574 ( 14.463 14.463 0.000) 20.454 15.114 ( -10.949 -10.949 0.000) 15.484 15.885 ( 2.501 2.501 0.000) 3.537 16.673 ( 3.946 3.946 0.000) 5.581 17.022 ( 1.489 1.489 0.000) 2.105 18.737 ( -17.258 -17.258 0.000) 24.407 ======================= Grid point 5 (6/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 3.883 3.883 0.000) 5.492 3.489 ( -7.677 -7.677 0.000) 10.857 5.781 ( 5.098 5.098 0.000) 7.209 5.825 ( -0.058 -0.058 0.000) 0.082 7.130 ( 28.292 28.292 0.000) 40.011 7.433 ( 1.838 1.838 0.000) 2.600 7.674 ( -2.980 -2.980 0.000) 4.214 7.839 ( -1.614 -1.614 0.000) 2.283 7.846 ( -4.562 -4.562 0.000) 6.451 8.038 ( -18.986 -18.986 0.000) 26.850 8.103 ( -13.969 -13.969 0.000) 19.755 8.637 ( -8.262 -8.262 0.000) 11.684 10.484 ( -8.917 -8.917 0.000) 12.611 10.565 ( -9.332 -9.332 0.000) 13.197 11.189 ( 29.878 29.878 0.000) 42.254 11.979 ( 14.388 14.388 0.000) 20.348 14.080 ( 4.565 4.565 0.000) 6.456 14.182 ( 12.826 12.826 0.000) 18.138 14.689 ( -10.113 -10.113 0.000) 14.303 14.756 ( -3.227 -3.227 0.000) 4.563 16.315 ( 17.737 17.737 0.000) 25.084 16.826 ( 3.688 3.688 0.000) 5.215 17.037 ( -0.857 -0.857 0.000) 1.212 17.974 ( -20.785 -20.785 0.000) 29.394 ======================= Grid point 6 (7/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.182 ( -7.150 -7.150 0.000) 10.111 3.182 ( 7.150 7.150 0.000) 10.111 5.832 ( -0.434 -0.434 0.000) 0.614 5.832 ( 0.434 0.434 0.000) 0.614 7.593 ( -2.364 -2.364 0.000) 3.344 7.593 ( 2.364 2.364 0.000) 3.344 7.637 ( -6.021 -6.021 0.000) 8.515 7.637 ( 6.021 6.021 0.000) 8.515 7.828 ( -1.456 -1.456 0.000) 2.059 7.828 ( 1.456 1.456 0.000) 2.059 8.103 ( -19.297 -19.297 0.000) 27.290 8.103 ( 19.297 19.297 0.000) 27.290 10.320 ( -1.593 -1.593 0.000) 2.252 10.320 ( 1.593 1.593 0.000) 2.252 12.047 ( -11.244 -11.244 0.000) 15.901 12.047 ( 11.244 11.244 0.000) 15.901 14.329 ( -7.812 -7.812 0.000) 11.048 14.329 ( 7.812 7.812 0.000) 11.048 14.546 ( -6.473 -6.473 0.000) 9.154 14.546 ( 6.473 6.473 0.000) 9.154 16.959 ( -2.859 -2.859 0.000) 4.044 16.959 ( 2.859 2.859 0.000) 4.044 17.120 ( -21.579 -21.579 0.000) 30.517 17.120 ( 21.579 21.579 0.000) 30.517 ======================= Grid point 13 (8/147) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -0.000 4.594 -5.608) 7.249 3.807 ( -0.000 4.400 -2.081) 4.867 5.204 ( 0.000 11.059 13.096) 17.141 5.764 ( 0.000 34.642 17.153) 38.656 7.252 ( -0.000 -0.690 -7.207) 7.240 7.657 ( -0.000 2.263 -11.265) 11.491 7.793 ( 0.000 1.569 12.928) 13.023 8.067 ( 0.000 33.334 -2.487) 33.427 8.275 ( -0.000 -9.038 -11.859) 14.910 8.684 ( 0.000 24.157 11.710) 26.845 9.124 ( -0.000 -8.384 -0.568) 8.404 9.336 ( 0.000 1.883 -0.178) 1.891 9.383 ( 0.000 1.459 0.502) 1.543 10.062 ( -0.000 -5.689 -4.957) 7.546 10.491 ( -0.000 -14.064 -5.571) 15.127 11.212 ( 0.000 -4.372 3.715) 5.737 12.636 ( -0.000 7.100 -14.241) 15.913 13.441 ( 0.000 4.468 1.570) 4.736 14.579 ( 0.000 0.147 10.237) 10.238 15.659 ( -0.000 -1.675 -2.432) 2.953 16.291 ( -0.000 15.581 -7.954) 17.494 16.402 ( 0.000 -0.750 1.944) 2.084 17.005 ( 0.000 -1.558 6.596) 6.778 18.594 ( -0.000 -19.517 1.016) 19.544 ======================= Grid point 14 (9/147) ======================= q-point: ( 0.41 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 4.257 -1.578 -0.489) 4.566 3.837 ( 0.435 -2.099 1.535) 2.636 5.433 ( 3.624 7.728 -2.434) 8.876 6.247 ( -4.914 13.720 2.783) 14.837 6.837 ( -20.965 -7.269 -3.720) 22.499 7.589 ( 2.259 -2.571 3.823) 5.131 7.758 ( -18.321 -6.913 0.746) 19.596 8.033 ( 9.191 -1.390 -0.274) 9.300 8.782 ( 15.843 4.863 -2.400) 16.745 8.929 ( -4.502 -2.852 -0.539) 5.356 9.175 ( -1.631 4.317 2.470) 5.234 9.253 ( -9.519 -0.115 0.135) 9.521 9.385 ( 2.794 2.450 -0.057) 3.716 10.129 ( 13.740 -2.658 -4.235) 14.621 10.359 ( 13.451 -1.630 2.135) 13.717 11.211 ( 1.751 1.923 0.176) 2.607 12.582 ( -3.779 -6.249 -5.088) 8.901 13.556 ( 7.920 -1.740 4.165) 9.116 14.541 ( -4.454 0.872 8.626) 9.747 15.421 ( -16.066 -1.582 -2.135) 16.284 16.354 ( -4.189 0.890 2.116) 4.777 16.664 ( 10.072 3.080 -11.883) 15.879 17.118 ( 9.380 3.313 -1.199) 10.020 18.346 ( -0.817 -2.192 5.667) 6.131 ======================= Grid point 15 (10/147) ======================= q-point: (-0.59 -0.01 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.116 ( 6.015 -3.390 2.998) 7.527 3.745 ( -0.669 -6.683 6.449) 9.312 5.565 ( 3.332 -6.265 -15.098) 16.682 5.912 ( -4.540 -25.966 -14.499) 30.084 6.378 ( -16.597 -2.871 0.549) 16.852 7.421 ( -3.044 -2.264 8.860) 9.638 7.798 ( 3.263 14.688 3.431) 15.433 8.081 ( 2.048 -6.503 5.375) 8.682 8.705 ( -14.129 -1.356 3.541) 14.629 8.861 ( -0.836 -3.742 -3.360) 5.098 8.955 ( -5.820 -7.279 -0.264) 9.324 9.085 ( -5.906 -4.033 -4.198) 8.293 9.465 ( 4.540 2.699 -3.084) 6.116 10.535 ( 17.065 -2.909 -8.670) 19.361 10.694 ( 23.109 -8.024 10.183) 26.497 11.356 ( 4.728 6.784 -0.975) 8.326 12.420 ( 2.991 -4.992 1.718) 6.068 13.616 ( 13.659 -14.086 11.554) 22.770 14.491 ( -5.021 4.308 1.568) 6.800 15.080 ( -14.064 -0.582 1.103) 14.119 16.286 ( -4.744 2.391 0.897) 5.388 16.735 ( 5.307 -10.568 -13.452) 17.911 17.357 ( 7.589 1.752 -7.238) 10.633 18.505 ( -2.519 18.383 9.018) 20.630 ======================= Grid point 16 (11/147) ======================= q-point: (-0.59 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.191 ( 4.629 -0.112 -0.061) 4.631 3.565 ( 1.730 -10.489 12.083) 16.094 5.259 ( 8.118 -22.350 -9.902) 25.757 5.508 ( 2.478 -14.589 -11.304) 18.622 6.145 ( 3.045 -6.764 -15.434) 17.124 7.444 ( 1.369 2.432 6.657) 7.218 7.866 ( -6.926 -4.259 3.890) 9.013 8.128 ( -1.366 13.968 -0.318) 14.038 8.501 ( -8.541 0.623 0.118) 8.564 8.668 ( -3.983 -2.342 9.384) 10.460 8.893 ( -0.044 0.226 -2.657) 2.667 8.912 ( -4.686 0.818 -2.642) 5.442 9.675 ( 10.227 1.164 1.186) 10.362 10.390 ( -0.841 -14.500 -12.681) 19.281 11.002 ( 20.589 -11.088 7.862) 24.671 11.566 ( 12.178 -6.025 -0.791) 13.610 12.494 ( 10.273 -5.178 3.563) 12.044 13.592 ( 18.270 -19.039 16.873) 31.321 14.485 ( -5.761 5.215 -6.008) 9.822 14.888 ( -9.131 4.681 7.263) 12.571 16.311 ( 1.497 4.023 -4.214) 6.015 16.533 ( 1.088 -13.092 -6.529) 14.671 17.490 ( -0.789 4.465 -13.774) 14.501 18.786 ( -8.017 16.769 10.990) 21.593 ======================= Grid point 21 (12/147) ======================= q-point: ( 0.41 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.902 ( -11.399 7.212 -5.612) 14.610 3.669 ( -10.976 0.577 -2.315) 11.232 4.898 ( -31.943 -4.643 21.240) 38.640 5.039 ( -19.032 1.343 18.221) 26.383 6.626 ( -17.711 -26.409 -2.675) 31.910 7.354 ( -44.400 23.077 14.522) 52.104 7.809 ( -10.007 14.088 -9.538) 19.738 7.984 ( 3.038 5.686 0.163) 6.449 8.289 ( 2.979 -1.801 -5.105) 6.179 8.546 ( -6.691 5.900 -4.494) 9.989 9.012 ( 0.045 -14.947 0.579) 14.958 9.234 ( -0.991 -7.742 -0.290) 7.811 9.455 ( 1.962 6.255 -0.437) 6.570 10.355 ( 4.900 15.782 -10.288) 19.466 10.631 ( 5.081 -6.737 -6.486) 10.643 11.369 ( 6.957 2.252 5.575) 9.196 12.364 ( -18.343 2.234 -12.719) 22.433 13.315 ( -14.847 5.168 -4.369) 16.316 14.565 ( 4.832 -5.254 12.983) 14.816 15.492 ( 2.614 -13.240 -7.839) 15.607 16.197 ( -9.261 11.023 -1.537) 14.478 16.395 ( 1.042 -3.071 1.855) 3.736 17.111 ( 3.910 3.274 12.497) 13.497 19.033 ( 20.993 1.336 -3.855) 21.386 ======================= Grid point 22 (13/147) ======================= q-point: ( 0.41 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.872 ( -9.802 11.920 9.048) 17.890 3.322 ( -26.252 5.471 -2.692) 26.951 4.302 ( -25.393 12.449 8.634) 29.569 4.850 ( -5.455 -0.146 22.954) 23.594 5.930 ( -11.917 -8.329 -1.614) 14.628 7.120 ( -47.241 42.915 24.656) 68.420 7.796 ( -2.128 0.209 -15.100) 15.251 8.127 ( 1.930 3.033 -2.395) 4.320 8.335 ( -18.442 15.482 -3.570) 24.342 8.550 ( 12.075 -5.678 -2.531) 13.581 8.742 ( 3.323 -14.818 1.714) 15.282 9.100 ( 2.043 -5.032 -0.726) 5.479 9.584 ( -2.132 6.089 -1.814) 6.701 10.447 ( 3.771 -11.974 -8.644) 15.241 10.820 ( -0.767 19.715 -16.307) 25.597 11.411 ( -3.178 -3.712 0.356) 4.900 12.163 ( -12.746 10.410 1.142) 16.497 13.106 ( -23.254 15.227 -8.730) 29.135 14.570 ( 9.583 -9.080 14.727) 19.778 15.377 ( 6.851 -8.643 -10.378) 15.143 16.250 ( -1.497 4.766 0.530) 5.024 16.328 ( 0.029 -4.171 2.008) 4.630 17.227 ( 1.530 1.882 15.006) 15.200 19.381 ( 13.362 -3.114 -8.064) 15.915 ======================= Grid point 25 (14/147) ======================= q-point: (-0.18 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -0.000 -42.822 5.857) 43.221 2.621 ( -0.000 -53.455 -20.707) 57.326 3.129 ( -0.000 -21.615 -18.411) 28.394 4.043 ( -0.000 -52.866 -9.775) 53.762 4.680 ( -0.000 9.036 -33.244) 34.450 6.308 ( -0.000 -21.099 2.215) 21.215 6.401 ( -0.000 -26.026 2.833) 26.180 8.572 ( 0.000 15.393 5.489) 16.342 8.643 ( 0.000 15.964 7.244) 17.530 8.927 ( 0.000 -3.223 7.242) 7.926 9.120 ( -0.000 -6.188 0.072) 6.188 9.240 ( 0.000 -0.901 0.180) 0.919 9.561 ( 0.000 8.068 6.890) 10.610 10.376 ( 0.000 -9.708 10.207) 14.086 11.045 ( 0.000 -11.810 36.413) 38.280 11.465 ( -0.000 5.141 -6.779) 8.508 11.550 ( 0.000 -18.966 3.311) 19.253 12.322 ( -0.000 -29.275 -3.129) 29.442 14.698 ( -0.000 19.137 -30.718) 36.191 15.914 ( 0.000 2.485 7.030) 7.456 16.166 ( 0.000 4.469 7.609) 8.825 16.403 ( -0.000 1.357 -6.055) 6.205 16.966 ( -0.000 2.077 -8.757) 9.000 19.769 ( 0.000 9.367 8.561) 12.689 ======================= Grid point 26 (15/147) ======================= q-point: (-0.18 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 17.780 -17.780 -35.471) 43.480 1.507 ( 30.184 -30.184 -11.076) 44.101 3.048 ( 58.528 -58.528 -29.527) 87.880 3.532 ( 5.158 -5.158 -0.524) 7.313 4.878 ( -17.598 17.598 -40.457) 47.499 5.828 ( 0.031 -0.031 2.200) 2.201 6.378 ( 25.755 -25.755 2.920) 36.539 8.712 ( -7.888 7.888 8.912) 14.278 8.809 ( -11.588 11.588 11.158) 19.826 8.947 ( -7.152 7.152 -2.747) 10.481 9.043 ( 7.452 -7.452 7.777) 13.097 9.210 ( -0.558 0.558 0.269) 0.834 9.570 ( -7.838 7.838 3.030) 11.491 10.324 ( 20.446 -20.446 14.479) 32.337 10.763 ( 19.577 -19.577 47.805) 55.244 11.334 ( 1.292 -1.292 0.698) 1.956 11.601 ( 1.725 -1.725 -9.162) 9.481 11.939 ( 16.610 -16.610 -2.536) 23.627 14.974 ( -22.687 22.687 -38.627) 50.214 15.905 ( -3.071 3.071 8.727) 9.748 16.295 ( -0.075 0.075 3.644) 3.645 16.372 ( -2.919 2.919 -6.733) 7.898 16.994 ( -0.274 0.274 -7.211) 7.221 19.861 ( 2.602 -2.602 15.451) 15.883 ======================= Grid point 28 (16/147) ======================= q-point: (-0.18 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.671 ( 27.613 -0.662 6.078) 28.282 3.201 ( 35.864 -1.112 -8.384) 36.848 3.923 ( 26.560 14.304 -5.204) 30.612 4.474 ( 2.113 -1.765 -17.983) 18.193 5.793 ( 64.553 34.884 -20.379) 76.153 6.286 ( 19.111 -22.801 1.485) 29.788 7.583 ( 29.691 35.976 4.884) 46.901 8.259 ( -13.594 -3.998 3.708) 14.647 8.304 ( -7.574 -3.410 3.221) 8.909 8.816 ( -0.718 -11.933 5.491) 13.155 9.079 ( -8.833 -14.844 3.640) 17.652 9.222 ( 0.840 -6.457 0.375) 6.523 9.450 ( 2.660 8.546 -0.756) 8.982 10.674 ( -4.959 20.233 9.893) 23.061 10.976 ( -5.995 -11.022 17.168) 21.264 11.378 ( -5.715 1.739 -5.436) 8.077 12.058 ( 28.076 1.085 4.169) 28.404 12.956 ( 25.156 8.323 -0.601) 26.504 14.382 ( -7.645 -4.895 -16.771) 19.070 15.748 ( -4.842 -7.969 8.555) 12.654 16.171 ( -0.979 2.094 1.358) 2.681 16.367 ( 1.117 0.095 -0.083) 1.124 16.941 ( -1.903 2.353 -8.753) 9.261 19.497 ( -19.086 1.415 2.568) 19.310 ======================= Grid point 29 (17/147) ======================= q-point: (-0.18 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( 11.257 -3.733 -4.706) 12.759 3.828 ( 7.186 5.126 3.177) 9.381 4.686 ( 29.316 13.507 -4.396) 32.576 4.849 ( 30.305 8.186 -8.129) 32.427 6.201 ( 13.069 -18.018 0.839) 22.274 7.676 ( 36.683 35.443 -14.101) 52.922 7.928 ( -6.939 -4.606 6.294) 10.440 8.063 ( 3.225 -0.714 0.990) 3.448 8.367 ( -10.154 -12.920 3.781) 16.862 8.598 ( -0.108 -13.628 -4.966) 14.505 8.891 ( 13.645 12.566 4.331) 19.048 9.065 ( -2.573 -8.328 0.351) 8.724 9.690 ( 4.302 16.667 5.493) 18.069 10.457 ( -9.432 -20.099 4.793) 22.713 10.905 ( -8.346 16.692 2.613) 18.844 11.271 ( -6.055 -1.601 -5.694) 8.464 12.653 ( 21.394 7.803 8.793) 24.411 13.627 ( 13.462 19.606 2.761) 23.943 14.183 ( -2.471 -4.943 -11.021) 12.329 15.443 ( -7.041 -10.363 8.594) 15.193 16.101 ( -0.539 -5.668 -7.479) 9.400 16.539 ( 10.086 3.370 6.698) 12.567 17.017 ( 3.391 4.369 -5.995) 8.156 19.073 ( -24.123 -0.803 -0.180) 24.137 ======================= Grid point 30 (18/147) ======================= q-point: (-0.18 -0.02 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( 4.700 -2.342 -6.353) 8.243 3.803 ( -4.877 -3.711 -4.368) 7.526 5.572 ( 27.164 4.371 -1.878) 27.578 5.676 ( 20.423 20.179 3.399) 28.911 6.130 ( 11.130 -6.480 5.415) 13.972 7.602 ( -10.392 -7.469 0.248) 12.800 7.763 ( -4.414 -1.207 3.380) 5.689 8.061 ( -0.975 -6.206 -4.593) 7.782 8.324 ( 4.985 -15.097 -3.466) 16.272 8.707 ( -14.821 -14.975 0.958) 21.091 8.763 ( -10.585 -12.662 -1.092) 16.539 8.939 ( 8.000 2.032 -1.367) 8.367 9.962 ( 2.495 9.276 11.527) 15.005 10.555 ( 18.202 12.629 5.765) 22.892 11.056 ( -6.197 -6.093 -9.180) 12.642 11.226 ( 7.312 24.892 -14.085) 29.520 13.164 ( 2.625 18.646 17.703) 25.845 14.097 ( -0.273 1.691 -9.595) 9.747 14.212 ( 0.529 20.168 -0.033) 20.175 15.076 ( -7.938 -11.014 5.527) 14.659 16.015 ( 3.387 -3.100 -5.103) 6.864 16.802 ( 12.833 -1.274 9.655) 16.110 17.248 ( 14.049 0.446 -6.005) 15.285 18.505 ( -26.757 -5.343 -1.873) 27.349 ======================= Grid point 31 (19/147) ======================= q-point: (-0.18 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.109 ( 4.453 0.802 -6.476) 7.900 3.576 ( -6.337 -6.838 -7.052) 11.690 5.809 ( -2.571 -0.415 -0.333) 2.626 5.905 ( 2.926 -4.512 -1.608) 5.613 6.771 ( 14.037 22.098 22.816) 34.726 7.479 ( 1.372 2.852 -1.366) 3.447 7.741 ( 5.565 -0.743 3.711) 6.730 7.962 ( 2.356 -6.797 -4.982) 8.750 8.037 ( -14.945 -15.175 -0.870) 21.316 8.153 ( 7.484 -16.612 -0.128) 18.220 8.256 ( -2.065 -14.729 -10.265) 18.072 8.726 ( -5.273 -13.072 1.479) 14.173 10.084 ( -8.665 5.546 13.974) 17.353 10.628 ( -4.316 -12.559 0.862) 13.307 11.486 ( 22.240 22.467 -17.385) 36.078 11.939 ( 3.777 24.603 -10.986) 27.207 13.484 ( -13.922 24.646 22.042) 35.877 14.178 ( 2.112 4.874 -7.984) 9.589 14.411 ( -11.789 11.099 -4.026) 16.684 14.710 ( -6.860 -10.387 1.393) 12.526 16.225 ( 9.577 11.829 1.564) 15.300 16.970 ( 9.222 -4.635 13.537) 17.023 17.521 ( 19.794 -8.883 -8.564) 23.325 17.823 ( -23.584 -11.082 -3.768) 26.329 ======================= Grid point 32 (20/147) ======================= q-point: ( 0.82 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( -0.160 0.160 -3.107) 3.115 3.367 ( 2.064 -2.064 -10.841) 11.227 5.795 ( -2.422 2.422 -0.790) 3.515 5.810 ( -2.543 2.543 -0.661) 3.657 7.124 ( -7.552 7.552 26.166) 28.262 7.532 ( -1.616 1.616 2.711) 3.545 7.659 ( -1.071 1.071 -2.742) 3.133 7.935 ( 10.104 -10.104 8.933) 16.852 7.993 ( 13.270 -13.270 0.049) 18.767 7.996 ( 12.328 -12.328 -3.304) 17.745 8.221 ( -0.500 0.500 -14.798) 14.814 8.355 ( 4.156 -4.156 -4.564) 7.442 10.043 ( -4.050 4.050 10.463) 11.929 10.411 ( 3.276 -3.276 -0.933) 4.726 12.082 ( -8.057 8.057 -13.291) 17.507 12.151 ( -5.838 5.838 -12.992) 15.393 13.588 ( -23.110 23.110 22.175) 39.495 14.306 ( -12.801 12.801 -10.655) 21.006 14.384 ( 0.845 -0.845 1.568) 1.972 14.449 ( 2.395 -2.395 -1.697) 3.789 16.647 ( -2.515 2.515 13.001) 13.478 16.931 ( -6.735 6.735 1.154) 9.595 17.360 ( 6.382 -6.382 2.133) 9.275 17.641 ( 18.113 -18.113 -11.825) 28.213 ======================= Grid point 37 (21/147) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( -0.000 32.750 -16.554) 36.696 3.384 ( 0.000 11.425 9.227) 14.686 3.669 ( 0.000 51.224 15.377) 53.482 4.495 ( 0.000 0.032 19.079) 19.079 5.418 ( 0.000 67.646 19.835) 70.495 6.753 ( 0.000 22.446 -1.912) 22.527 6.977 ( 0.000 30.688 -3.586) 30.896 8.294 ( -0.000 -13.908 -0.541) 13.919 8.352 ( -0.000 -10.665 -5.517) 12.007 8.975 ( -0.000 -0.025 -12.457) 12.457 9.233 ( 0.000 4.078 -0.506) 4.109 9.247 ( 0.000 -0.585 0.660) 0.882 9.400 ( -0.000 -6.249 -1.848) 6.517 10.429 ( -0.000 -3.027 -7.206) 7.816 11.092 ( -0.000 -4.531 -19.441) 19.962 11.347 ( 0.000 -6.486 5.991) 8.830 12.053 ( -0.000 29.137 -7.876) 30.183 12.882 ( 0.000 25.222 3.211) 25.425 14.435 ( 0.000 -8.713 18.406) 20.364 15.855 ( -0.000 -3.430 -5.502) 6.483 16.114 ( -0.000 0.375 -10.241) 10.248 16.377 ( 0.000 -1.194 4.698) 4.848 16.914 ( 0.000 -2.808 9.442) 9.851 19.474 ( -0.000 -19.423 -2.305) 19.559 ======================= Grid point 38 (22/147) ======================= q-point: ( 0.22 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( -2.702 9.734 -6.427) 11.973 3.714 ( 4.507 15.351 -2.151) 16.143 4.552 ( 0.596 25.305 12.457) 28.211 4.727 ( 5.102 32.493 12.351) 35.133 6.667 ( -28.064 17.808 -1.452) 33.269 7.004 ( 27.098 54.226 15.591) 62.593 7.978 ( 6.393 -1.483 -6.584) 9.296 8.045 ( 6.252 0.418 -3.326) 7.094 8.320 ( 13.709 12.125 -0.036) 18.302 8.701 ( -9.916 -11.134 -8.110) 16.973 8.988 ( -15.551 1.306 1.803) 15.709 9.239 ( -8.240 0.797 -0.188) 8.280 9.466 ( 8.728 -1.528 -0.509) 8.875 10.523 ( 18.040 -9.152 -5.846) 21.056 10.795 ( -11.712 -11.621 -8.804) 18.701 11.256 ( 2.392 -5.849 5.068) 8.100 12.600 ( -0.593 23.880 -9.922) 25.866 13.341 ( 8.906 12.283 1.319) 15.230 14.275 ( -3.833 -3.370 13.280) 14.227 15.652 ( -10.169 -4.746 -6.992) 13.222 16.201 ( -3.743 3.334 2.169) 5.462 16.438 ( 6.291 7.536 -5.820) 11.412 16.921 ( 4.395 0.590 6.412) 7.795 19.050 ( 2.179 -25.307 1.231) 25.431 ======================= Grid point 39 (23/147) ======================= q-point: ( 0.22 -0.03 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( -2.241 3.053 2.474) 4.524 3.848 ( -0.780 -2.855 2.235) 3.709 5.275 ( 16.697 27.422 -1.684) 32.150 5.518 ( 1.889 34.013 4.812) 34.404 6.426 ( -21.444 8.563 -1.740) 23.157 7.695 ( 0.709 -13.696 6.716) 15.270 7.824 ( -6.038 -4.654 -9.469) 12.156 8.172 ( -5.156 -8.083 2.220) 9.841 8.583 ( 1.246 17.256 1.719) 17.386 8.708 ( 3.031 19.390 5.921) 20.499 8.964 ( -8.379 -3.886 -1.188) 9.312 9.016 ( -13.071 -2.342 0.279) 13.283 9.775 ( 20.600 1.813 -14.641) 25.338 10.357 ( -2.776 0.793 2.486) 3.810 10.767 ( 21.338 -5.482 5.755) 22.770 11.171 ( -2.837 -2.733 3.392) 5.199 12.922 ( 5.257 4.361 -16.616) 17.965 13.742 ( 19.655 -1.638 4.235) 20.173 14.175 ( -3.595 1.994 11.322) 12.046 15.308 ( -12.383 -6.524 -5.994) 15.226 16.120 ( -6.770 2.307 5.456) 8.996 16.802 ( 1.942 15.542 -10.972) 19.123 17.163 ( 7.735 11.755 3.178) 14.426 18.551 ( 0.183 -27.327 4.046) 27.626 ======================= Grid point 40 (24/147) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.106 ( -0.131 1.639 5.394) 5.639 3.689 ( -4.486 -6.490 6.083) 9.962 5.835 ( -0.461 -0.064 -2.585) 2.627 6.023 ( -6.166 11.616 2.392) 13.367 6.394 ( 11.581 12.884 -17.149) 24.376 7.424 ( 2.281 -5.978 2.920) 7.034 7.725 ( 1.117 0.720 -4.131) 4.339 8.048 ( -1.994 -0.935 9.110) 9.372 8.382 ( -17.338 -10.748 2.393) 20.539 8.511 ( -19.367 8.448 -0.623) 21.138 8.608 ( -18.946 -3.700 3.564) 19.630 8.993 ( -11.955 -0.572 -1.597) 12.075 9.918 ( 10.130 -5.670 -15.945) 19.723 10.838 ( -5.702 -3.890 0.197) 6.906 11.025 ( 25.778 13.956 14.990) 32.924 11.402 ( 24.328 8.280 7.955) 26.901 13.050 ( 17.268 -12.511 -22.348) 30.889 13.961 ( 18.092 -13.966 15.642) 27.695 14.250 ( 2.191 4.767 3.326) 6.212 14.930 ( -11.811 -6.605 -2.709) 13.801 16.115 ( -0.005 6.268 1.487) 6.442 17.067 ( -4.212 12.416 -18.161) 22.399 17.579 ( 3.502 13.220 2.722) 13.944 18.000 ( -7.003 -17.768 10.054) 21.583 ======================= Grid point 41 (25/147) ======================= q-point: (-0.78 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 3.053 2.968 4.321) 6.067 3.454 ( -4.985 -5.876 9.284) 12.066 5.716 ( 2.918 -5.793 -0.828) 6.539 5.829 ( -3.659 -9.507 0.155) 10.188 6.905 ( 14.222 0.451 -28.774) 32.100 7.467 ( 4.895 -1.127 -0.388) 5.038 7.763 ( -10.020 -9.717 1.880) 14.084 7.952 ( 6.177 12.219 -0.832) 13.717 8.139 ( -5.672 9.569 13.284) 17.326 8.267 ( -13.998 7.291 3.759) 16.224 8.409 ( -18.150 12.926 0.621) 22.291 8.626 ( -17.594 -2.164 -1.005) 17.755 9.955 ( 5.623 -4.268 -10.706) 12.824 10.523 ( -7.505 -5.592 5.149) 10.682 11.748 ( 22.221 0.458 7.935) 23.600 11.925 ( 18.377 -3.522 8.262) 20.454 13.128 ( 21.798 -19.194 -20.875) 35.768 13.983 ( 18.188 -19.068 17.277) 31.510 14.366 ( 0.443 5.607 0.259) 5.630 14.603 ( -9.917 -3.485 1.105) 10.570 16.418 ( 13.353 9.536 -5.007) 17.155 16.971 ( -6.659 -14.065 -11.666) 19.448 17.528 ( -6.938 1.645 -4.886) 8.644 17.954 ( -12.993 19.881 13.821) 27.479 ======================= Grid point 47 (26/147) ======================= q-point: ( 0.22 -0.03 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -35.757 7.796 6.870) 37.237 2.353 ( -45.978 1.675 14.576) 48.262 3.595 ( -9.471 20.748 3.899) 23.138 4.298 ( -44.202 21.711 11.879) 50.658 4.711 ( -14.610 11.665 35.217) 39.872 5.960 ( -12.506 -13.055 -1.788) 18.166 6.958 ( -31.505 33.614 -3.503) 46.203 8.509 ( 12.085 -5.922 -5.939) 14.710 8.541 ( 13.926 -8.847 -9.157) 18.869 8.837 ( 2.749 -6.698 0.672) 7.272 9.173 ( -2.443 -1.537 -9.105) 9.551 9.208 ( -0.328 -3.053 -0.314) 3.086 9.435 ( 3.932 -4.057 1.848) 5.945 10.655 ( -9.044 22.820 -14.839) 28.683 11.002 ( -4.357 -4.148 -30.664) 31.249 11.420 ( -4.465 -3.546 -0.110) 5.703 11.639 ( -8.338 6.083 7.430) 12.717 12.410 ( -27.856 10.128 0.683) 29.648 14.597 ( 14.489 -8.688 27.098) 31.933 15.837 ( 3.947 -5.694 -8.836) 11.228 16.230 ( 4.304 3.839 -2.874) 6.444 16.358 ( -0.170 -3.622 3.370) 4.950 16.977 ( 1.432 0.877 8.485) 8.650 19.789 ( 9.728 0.439 -7.854) 12.511 ======================= Grid point 49 (27/147) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.820 ( 0.000 -13.740 8.111) 15.956 3.666 ( -0.000 -8.933 1.148) 9.007 4.988 ( -0.000 -42.610 -21.896) 47.907 5.007 ( -0.000 -7.909 -21.221) 22.647 7.088 ( -0.000 -53.308 -19.389) 56.725 7.094 ( 0.000 -15.501 3.631) 15.921 7.405 ( 0.000 -23.482 10.882) 25.881 7.971 ( 0.000 10.544 0.367) 10.550 8.345 ( -0.000 -8.668 -6.137) 10.620 8.474 ( 0.000 9.908 21.074) 23.287 9.236 ( 0.000 2.331 1.097) 2.576 9.288 ( -0.000 -2.313 -0.646) 2.401 9.361 ( -0.000 -0.555 -0.346) 0.654 10.174 ( 0.000 4.824 8.417) 9.701 10.707 ( 0.000 6.555 8.810) 10.981 11.337 ( -0.000 7.635 -6.414) 9.972 12.345 ( 0.000 -21.053 14.846) 25.761 13.272 ( 0.000 -13.614 2.562) 13.853 14.621 ( -0.000 5.262 -12.916) 13.947 15.694 ( 0.000 1.864 4.657) 5.017 16.009 ( 0.000 -10.145 6.775) 12.199 16.431 ( -0.000 2.058 -3.724) 4.255 17.077 ( -0.000 4.829 -12.954) 13.825 19.015 ( 0.000 20.853 3.519) 21.148 ======================= Grid point 50 (28/147) ======================= q-point: (-0.37 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 13.323 -20.045 1.192) 24.098 3.388 ( -8.398 -18.711 -7.869) 21.967 4.132 ( 4.731 -35.406 -16.447) 39.325 4.874 ( -1.165 -4.771 -20.922) 21.491 6.187 ( -7.982 -31.675 -0.822) 32.676 6.381 ( 18.734 -41.495 -26.763) 52.812 7.432 ( 31.299 -26.518 10.437) 42.329 8.108 ( -5.470 7.841 8.613) 12.868 8.295 ( -2.356 2.238 -0.990) 3.397 8.629 ( -1.503 8.376 12.574) 15.183 9.027 ( -13.126 1.093 1.478) 13.255 9.214 ( -5.741 -0.926 0.401) 5.829 9.458 ( 6.505 -1.244 0.022) 6.623 10.410 ( 16.649 -0.369 15.419) 22.695 10.656 ( -6.439 -3.051 12.946) 14.777 11.476 ( -2.108 2.004 -3.141) 4.281 11.965 ( 8.695 -17.985 4.679) 20.517 12.919 ( 4.230 -24.241 4.072) 24.942 14.737 ( -6.878 12.583 -15.767) 21.312 15.564 ( -10.295 4.459 8.902) 14.321 16.098 ( 9.926 -0.583 3.230) 10.455 16.428 ( -4.617 1.868 -4.376) 6.630 17.185 ( 1.907 2.907 -15.299) 15.689 19.391 ( 1.238 14.187 8.487) 16.578 ======================= Grid point 51 (29/147) ======================= q-point: (-0.37 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 10.380 -10.380 -27.650) 31.305 2.730 ( 24.041 -24.041 0.251) 34.001 3.919 ( 14.123 -14.123 -3.561) 20.288 4.804 ( 1.752 -1.752 -21.161) 21.305 5.749 ( 7.280 -7.280 3.890) 11.006 6.193 ( 39.922 -39.922 -36.637) 67.304 7.479 ( 29.100 -29.100 12.222) 42.930 8.139 ( -4.453 4.453 10.030) 11.843 8.250 ( -5.728 5.728 5.225) 9.639 8.775 ( -6.240 6.240 -3.557) 9.515 8.841 ( -8.298 8.298 7.829) 14.107 9.142 ( -2.367 2.367 0.854) 3.454 9.511 ( 4.397 -4.397 0.364) 6.229 10.499 ( -0.884 0.884 14.636) 14.689 10.664 ( 15.664 -15.664 22.414) 31.514 11.341 ( 0.917 -0.917 2.425) 2.750 11.991 ( 6.742 -6.742 -9.370) 13.368 12.656 ( 19.635 -19.635 5.895) 28.386 14.803 ( -13.292 13.292 -16.705) 25.148 15.514 ( -6.767 6.767 10.161) 13.958 16.235 ( 1.367 -1.367 3.311) 3.834 16.359 ( -3.472 3.472 -5.781) 7.585 17.237 ( 0.510 -0.510 -15.676) 15.693 19.558 ( -4.380 4.380 11.445) 13.014 ======================= Grid point 54 (30/147) ======================= q-point: (-0.37 -0.03 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 3.859 4.552 3.657) 6.999 3.821 ( 4.065 1.247 2.511) 4.938 5.218 ( 12.840 1.998 -12.193) 17.820 5.723 ( 34.490 -3.408 -14.490) 37.565 6.872 ( 5.799 -25.887 4.296) 26.874 7.711 ( -4.308 -1.057 6.459) 7.836 7.860 ( -3.421 -3.799 -4.678) 6.930 8.057 ( -0.628 8.400 10.859) 13.743 8.425 ( 25.084 13.491 -4.826) 28.888 8.865 ( 20.464 11.221 -6.384) 24.196 9.008 ( -1.388 -10.023 1.200) 10.189 9.250 ( 0.539 -8.861 0.085) 8.878 9.391 ( -3.420 2.748 0.096) 4.388 10.241 ( -6.284 15.155 6.299) 17.574 10.481 ( -8.736 1.795 2.058) 9.153 11.243 ( -4.791 2.377 -3.773) 6.545 12.605 ( 5.074 -2.383 13.652) 14.758 13.515 ( 5.763 7.769 -0.125) 9.674 14.527 ( 0.218 -4.901 -10.234) 11.349 15.453 ( -1.614 -15.207 5.283) 16.179 16.342 ( 1.124 -2.806 -4.954) 5.803 16.482 ( 12.094 10.012 7.190) 17.269 17.067 ( 0.430 6.484 -5.768) 8.689 18.603 ( -20.293 0.634 -0.631) 20.313 ======================= Grid point 55 (31/147) ======================= q-point: (-0.37 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.158 ( -0.676 3.919 -1.957) 4.432 3.840 ( -2.795 -0.421 -2.748) 3.942 5.568 ( 6.407 10.434 4.780) 13.144 6.110 ( 10.588 -8.065 0.409) 13.316 6.429 ( -3.728 -18.438 0.996) 18.837 7.492 ( -6.324 -6.714 -0.565) 9.241 7.642 ( 0.122 1.834 0.453) 1.893 8.170 ( -1.922 3.549 -3.301) 5.214 8.744 ( -0.681 -11.477 -2.992) 11.880 8.854 ( 0.951 -14.871 1.964) 15.030 9.001 ( -0.771 -14.643 -1.467) 14.736 9.124 ( 3.864 0.085 -0.876) 3.963 9.463 ( -2.247 5.346 8.031) 9.906 10.515 ( 4.918 22.823 0.482) 23.352 10.835 ( -4.102 31.175 -6.296) 32.068 11.231 ( 3.396 1.237 -1.232) 3.819 12.527 ( -5.604 0.021 8.854) 10.479 13.803 ( -3.830 16.757 -5.046) 17.914 14.433 ( 1.845 -5.793 -6.780) 9.106 15.110 ( -2.243 -14.194 3.248) 14.732 16.252 ( 0.867 -5.586 -3.498) 6.647 16.772 ( 4.873 1.520 11.449) 12.535 17.381 ( 2.161 14.289 0.618) 14.465 18.300 ( -2.884 -4.313 -5.355) 7.456 ======================= Grid point 56 (32/147) ======================= q-point: ( 0.63 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( -0.841 2.891 -2.126) 3.686 3.723 ( -5.733 -1.672 -9.215) 10.981 5.623 ( -14.168 3.045 4.834) 15.277 5.891 ( -20.296 -0.825 7.511) 21.657 6.188 ( 3.551 0.454 13.697) 14.157 7.421 ( -0.411 1.860 -4.232) 4.641 7.830 ( 12.698 0.828 2.388) 12.947 8.018 ( -8.848 -8.496 -3.282) 12.698 8.457 ( 4.385 -10.920 -2.961) 12.135 8.652 ( 5.001 -12.072 -5.077) 14.019 8.754 ( 5.096 -13.233 -1.336) 14.243 8.921 ( 0.934 -14.353 1.227) 14.435 9.656 ( 0.005 12.284 2.026) 12.450 10.674 ( -10.873 -2.474 6.068) 12.695 11.254 ( -12.502 29.503 -2.731) 32.159 11.616 ( 1.325 21.319 0.321) 21.362 12.559 ( -2.378 12.008 -0.519) 12.252 13.952 ( -16.243 18.415 -13.902) 28.218 14.398 ( 3.736 -3.934 1.332) 5.586 14.839 ( 0.337 -10.446 -2.683) 10.791 16.224 ( 4.298 -0.692 1.925) 4.760 16.771 ( -6.966 -0.422 12.624) 14.425 17.471 ( -5.514 2.556 5.417) 8.142 18.405 ( 20.140 -7.817 -9.153) 23.463 ======================= Grid point 57 (33/147) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.234 ( -0.817 0.817 1.635) 2.002 3.624 ( -3.119 3.119 -14.158) 14.829 5.490 ( -13.235 13.235 5.160) 19.416 5.611 ( -8.756 8.756 1.499) 12.473 6.262 ( -7.018 7.018 23.450) 25.464 7.447 ( 0.836 -0.836 -0.655) 1.352 7.763 ( 1.722 -1.722 -5.279) 5.814 8.062 ( 6.935 -6.935 6.414) 11.719 8.348 ( 4.899 -4.899 2.619) 7.407 8.600 ( 3.374 -3.374 -14.468) 15.235 8.675 ( 13.896 -13.896 -0.885) 19.672 8.782 ( 12.219 -12.219 -0.571) 17.289 9.838 ( -3.735 3.735 -4.534) 6.961 10.438 ( -4.924 4.924 7.467) 10.210 11.413 ( -22.099 22.099 7.601) 32.164 11.857 ( -14.349 14.349 0.055) 20.292 12.716 ( -10.923 10.923 -7.430) 17.142 13.957 ( -17.547 17.547 -16.788) 29.961 14.395 ( 3.208 -3.208 5.922) 7.461 14.733 ( 6.284 -6.284 -7.511) 11.635 16.347 ( 0.634 -0.634 12.084) 12.118 16.590 ( -7.545 7.545 1.527) 10.778 17.438 ( 3.622 -3.622 10.625) 11.795 18.553 ( 15.369 -15.369 -10.092) 23.964 ======================= Grid point 61 (34/147) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 50.671 -0.000) 50.671 1.221 ( 0.000 60.749 -0.000) 60.749 1.629 ( 0.000 77.842 -0.000) 77.842 3.492 ( 0.000 7.616 -0.000) 7.616 4.340 ( -0.000 -1.708 0.000) 1.708 5.985 ( 0.000 12.734 -0.000) 12.734 6.009 ( 0.000 15.156 -0.000) 15.156 8.924 ( 0.000 2.397 -0.000) 2.397 8.936 ( 0.000 1.280 -0.000) 1.280 9.030 ( -0.000 -21.302 0.000) 21.302 9.103 ( -0.000 -10.183 0.000) 10.183 9.224 ( 0.000 0.708 -0.000) 0.708 9.790 ( -0.000 -4.976 0.000) 4.976 10.157 ( 0.000 21.597 -0.000) 21.597 11.334 ( 0.000 4.237 -0.000) 4.237 11.466 ( -0.000 -2.605 0.000) 2.605 11.726 ( 0.000 21.543 -0.000) 21.543 11.740 ( -0.000 -3.631 0.000) 3.631 14.289 ( -0.000 -1.127 0.000) 1.127 16.054 ( -0.000 -1.865 0.000) 1.865 16.316 ( -0.000 -2.157 0.000) 2.157 16.335 ( -0.000 -0.336 0.000) 0.336 16.922 ( -0.000 -1.853 0.000) 1.853 20.086 ( -0.000 -7.593 0.000) 7.593 ======================= Grid point 62 (35/147) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -17.158 49.416 -0.000) 52.311 2.257 ( 23.479 44.044 -0.000) 49.911 3.545 ( 29.356 12.835 0.000) 32.039 4.202 ( 34.255 67.765 -0.000) 75.930 4.282 ( -1.500 -2.102 0.000) 2.582 5.978 ( -13.336 12.334 -0.000) 18.165 6.993 ( 34.216 31.916 0.000) 46.790 8.575 ( -4.989 -16.115 0.000) 16.869 8.638 ( -8.096 -15.169 0.000) 17.194 8.821 ( -10.039 0.554 -0.000) 10.055 9.212 ( -2.911 0.309 -0.000) 2.927 9.304 ( 11.165 8.390 0.000) 13.966 9.384 ( -18.960 -11.142 -0.000) 21.991 10.823 ( 27.613 6.407 0.000) 28.346 11.400 ( -7.547 -4.358 -0.000) 8.715 11.409 ( 0.903 -4.332 0.000) 4.425 11.578 ( -10.053 14.605 -0.000) 17.731 12.391 ( 13.833 27.692 -0.000) 30.955 14.236 ( -2.324 -2.125 -0.000) 3.149 15.950 ( -4.413 -4.188 -0.000) 6.084 16.212 ( -3.752 -3.610 -0.000) 5.207 16.362 ( 2.204 0.793 0.000) 2.343 16.889 ( 1.176 -2.161 0.000) 2.460 19.871 ( -0.627 -13.940 0.000) 13.954 ======================= Grid point 63 (36/147) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( -2.425 27.033 -0.000) 27.141 3.537 ( 22.656 29.641 -0.000) 37.308 4.194 ( 14.322 21.495 -0.000) 25.829 4.276 ( 4.152 6.940 -0.000) 8.087 5.965 ( -10.467 10.280 -0.000) 14.671 6.459 ( 50.468 59.365 -0.000) 77.918 8.152 ( -1.643 -4.018 0.000) 4.341 8.223 ( -3.451 -10.889 0.000) 11.423 8.426 ( 22.970 17.492 0.000) 28.872 8.599 ( -7.490 5.619 -0.000) 9.363 8.692 ( -22.750 -14.010 -0.000) 26.718 9.121 ( -4.576 -2.521 -0.000) 5.224 9.635 ( 9.490 5.043 0.000) 10.746 10.822 ( -22.029 -16.381 -0.000) 27.452 11.170 ( 12.316 -11.359 0.000) 16.755 11.316 ( -1.277 -5.195 0.000) 5.350 12.153 ( 10.771 33.072 -0.000) 34.781 13.276 ( 22.076 23.770 -0.000) 32.440 14.116 ( -4.253 -2.735 -0.000) 5.057 15.707 ( -8.255 -7.626 -0.000) 11.238 16.049 ( -4.911 -3.571 -0.000) 6.072 16.464 ( 2.764 4.597 -0.000) 5.364 16.907 ( 2.326 0.786 0.000) 2.455 19.506 ( -3.902 -18.229 0.000) 18.642 ======================= Grid point 64 (37/147) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( -1.165 10.112 -0.000) 10.179 3.841 ( -2.770 -3.264 0.000) 4.281 4.987 ( 13.952 27.172 -0.000) 30.544 5.172 ( 28.658 32.187 -0.000) 43.096 5.978 ( -5.511 8.133 -0.000) 9.824 7.856 ( -4.295 -13.867 0.000) 14.517 7.901 ( -5.937 -4.334 -0.000) 7.351 8.057 ( -12.339 -4.260 -0.000) 13.054 8.253 ( -13.001 -1.549 -0.000) 13.093 8.449 ( 32.906 35.170 -0.000) 48.164 8.939 ( -4.719 -6.975 0.000) 8.421 8.985 ( -6.241 -7.986 0.000) 10.135 10.023 ( -21.902 -8.995 -0.000) 23.677 10.372 ( 35.253 25.384 0.000) 43.441 11.028 ( -2.059 -11.345 0.000) 11.530 11.123 ( -6.764 -6.487 -0.000) 9.372 13.056 ( 21.204 22.444 -0.000) 30.876 13.997 ( -1.906 -0.752 -0.000) 2.049 14.143 ( 25.393 11.992 0.000) 28.082 15.333 ( -10.900 -10.095 -0.000) 14.857 15.907 ( -3.747 -0.408 -0.000) 3.769 16.645 ( 0.354 9.995 -0.000) 10.001 17.003 ( 1.148 4.638 -0.000) 4.778 18.988 ( -8.029 -21.970 0.000) 23.391 ======================= Grid point 65 (38/147) ======================= q-point: ( 0.04 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.927 ( -0.605 5.194 -0.000) 5.229 3.634 ( -6.714 -6.664 -0.000) 9.460 5.664 ( 6.107 16.330 -0.000) 17.434 5.826 ( -0.011 1.695 -0.000) 1.695 6.557 ( 27.591 29.244 -0.000) 40.205 7.468 ( -4.752 -4.658 -0.000) 6.654 7.756 ( -4.899 0.053 -0.000) 4.900 7.876 ( -2.480 -3.227 0.000) 4.070 8.015 ( -11.959 2.662 -0.000) 12.252 8.409 ( -16.122 -19.067 0.000) 24.970 8.439 ( -18.726 -20.373 0.000) 27.671 8.813 ( -10.081 -2.587 -0.000) 10.408 10.448 ( 22.595 8.778 0.000) 24.240 10.762 ( -9.610 -9.783 0.000) 13.713 10.785 ( -0.606 13.392 -0.000) 13.406 11.544 ( 28.314 19.349 0.000) 34.294 13.808 ( 22.585 8.176 0.000) 24.019 14.011 ( 2.337 2.479 -0.000) 3.407 14.627 ( 15.991 -8.698 0.000) 18.203 14.904 ( -11.317 -9.985 -0.000) 15.092 16.022 ( 9.160 10.249 -0.000) 13.746 16.858 ( -4.593 15.343 -0.000) 16.016 17.098 ( -4.112 6.948 -0.000) 8.074 18.312 ( -12.787 -24.899 0.000) 27.991 ======================= Grid point 66 (39/147) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 3.681 7.056 -0.000) 7.958 3.341 ( -8.288 -6.933 -0.000) 10.805 5.815 ( 1.030 -1.013 0.000) 1.445 5.840 ( -0.892 0.338 -0.000) 0.954 7.514 ( 3.765 3.469 0.000) 5.119 7.547 ( 12.813 5.754 0.000) 14.046 7.720 ( 4.208 10.902 -0.000) 11.686 7.780 ( -6.519 -1.466 -0.000) 6.682 7.820 ( -7.411 -2.252 -0.000) 7.746 7.842 ( -11.809 2.966 -0.000) 12.176 7.899 ( -3.944 -0.990 -0.000) 4.066 8.447 ( -15.401 -11.283 -0.000) 19.092 10.325 ( -1.167 -5.684 0.000) 5.803 10.404 ( -6.746 -6.888 0.000) 9.641 11.716 ( 20.389 21.112 -0.000) 29.350 12.107 ( 6.174 -1.148 0.000) 6.280 14.181 ( 7.139 4.536 0.000) 8.459 14.255 ( 19.676 -5.807 0.000) 20.515 14.519 ( -9.263 -6.549 -0.000) 11.344 14.541 ( 6.071 -16.121 0.000) 17.226 16.618 ( 22.808 12.864 0.000) 26.185 17.065 ( -7.888 18.560 -0.000) 20.167 17.081 ( -9.626 3.365 -0.000) 10.197 17.529 ( -17.411 -21.178 0.000) 27.416 ======================= Grid point 73 (40/147) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.021 ( -0.000 -1.813 -1.735) 2.510 3.831 ( 0.000 -1.774 1.136) 2.106 5.401 ( 0.000 7.666 -1.150) 7.752 6.296 ( 0.000 14.613 4.129) 15.185 7.111 ( -0.000 -8.727 -6.579) 10.929 7.550 ( 0.000 -7.515 6.631) 10.022 7.874 ( -0.000 3.384 -2.395) 4.146 8.123 ( 0.000 -6.996 2.710) 7.502 8.461 ( -0.000 1.059 -3.641) 3.792 8.974 ( 0.000 1.364 0.478) 1.445 9.117 ( 0.000 7.750 3.635) 8.560 9.352 ( -0.000 -0.139 -0.087) 0.163 9.404 ( 0.000 0.207 0.041) 0.211 9.986 ( -0.000 -1.061 -4.881) 4.995 10.256 ( -0.000 -4.320 -0.078) 4.321 11.186 ( 0.000 2.026 -0.074) 2.028 12.626 ( -0.000 -7.123 -3.600) 7.981 13.480 ( 0.000 -0.605 3.493) 3.545 14.589 ( 0.000 0.396 9.283) 9.291 15.629 ( -0.000 -1.230 -0.015) 1.230 16.404 ( 0.000 0.973 0.016) 0.973 16.496 ( -0.000 1.749 -11.656) 11.786 17.034 ( -0.000 4.494 -1.858) 4.863 18.351 ( 0.000 -2.008 5.723) 6.065 ======================= Grid point 74 (41/147) ======================= q-point: (-0.55 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 5.493 -6.029 1.702) 8.332 3.752 ( -0.062 -6.108 4.278) 7.457 5.505 ( 2.174 -0.379 -15.812) 15.965 6.061 ( -8.103 -28.205 -18.835) 34.870 6.771 ( -21.574 -2.610 5.734) 22.475 7.557 ( -5.263 -9.092 7.401) 12.851 7.683 ( 3.332 5.608 16.812) 18.033 8.004 ( 3.852 -0.266 0.889) 3.962 8.566 ( 21.457 -18.972 -9.023) 30.029 8.966 ( -7.634 -6.585 -1.039) 10.135 9.022 ( 0.083 -10.494 -4.029) 11.241 9.248 ( -8.038 -0.710 0.105) 8.070 9.410 ( 2.012 2.274 -2.253) 3.781 10.135 ( 15.583 0.734 4.267) 16.173 10.450 ( 5.172 8.443 0.310) 9.906 11.309 ( 1.747 7.133 -2.434) 7.736 12.395 ( 0.289 -12.069 7.081) 13.996 13.438 ( 4.662 -10.020 7.424) 13.313 14.580 ( -3.472 3.793 4.529) 6.852 15.392 ( -16.415 -1.230 0.677) 16.475 16.381 ( -3.924 1.449 0.056) 4.183 16.538 ( 13.327 -13.596 -11.050) 22.013 17.228 ( 4.448 8.568 -10.481) 14.249 18.523 ( 0.188 16.619 8.834) 18.822 ======================= Grid point 75 (42/147) ======================= q-point: (-0.55 -0.05 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( 10.322 -4.614 2.584) 11.598 3.575 ( -1.978 -10.363 5.967) 12.121 5.209 ( -3.381 -32.108 -17.040) 36.506 5.474 ( 1.662 -11.277 -20.444) 23.407 6.210 ( -10.587 -13.577 -2.441) 17.389 7.411 ( 1.596 0.852 12.449) 12.580 7.923 ( 5.182 -8.399 8.198) 12.830 8.132 ( 0.300 15.337 4.336) 15.941 8.577 ( 22.127 -23.518 -15.767) 35.935 8.632 ( -1.890 -10.718 4.627) 11.826 8.781 ( -7.703 -3.100 -3.945) 9.193 9.065 ( -8.141 0.725 -0.893) 8.222 9.536 ( 4.152 3.094 0.010) 5.178 10.447 ( -1.095 -4.649 -8.380) 9.646 10.558 ( 19.805 -5.416 15.065) 25.466 11.441 ( 1.213 0.644 1.178) 1.809 12.305 ( 9.599 -6.728 3.997) 12.385 13.290 ( 10.643 -17.949 13.228) 24.707 14.608 ( -6.096 7.470 -3.918) 10.407 15.100 ( -12.377 2.825 5.136) 13.695 16.331 ( -2.648 0.988 -0.450) 2.862 16.468 ( 5.791 -11.462 -8.057) 15.160 17.467 ( 2.566 6.864 -15.945) 17.548 18.879 ( -1.756 17.369 11.458) 20.882 ======================= Grid point 76 (43/147) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( 0.754 -0.754 -4.742) 4.860 3.314 ( 11.839 -11.839 11.353) 20.229 4.826 ( 18.898 -18.898 -12.600) 29.547 5.328 ( 4.095 -4.095 -15.919) 16.940 5.983 ( 7.857 -7.857 -10.767) 15.472 7.476 ( 0.329 -0.329 11.893) 11.902 7.823 ( 1.684 -1.684 1.610) 2.875 8.343 ( -4.784 4.784 6.690) 9.514 8.473 ( 10.538 -10.538 -6.406) 16.221 8.556 ( 7.373 -7.373 4.807) 11.481 8.677 ( 6.494 -6.494 -12.811) 15.763 9.005 ( -3.669 3.669 0.153) 5.192 9.647 ( 4.141 -4.141 1.434) 6.030 10.258 ( -2.137 2.137 -7.726) 8.296 10.786 ( 12.894 -12.894 17.237) 25.092 11.415 ( 6.978 -6.978 2.103) 10.089 12.370 ( 6.693 -6.693 -1.255) 9.548 13.210 ( 18.743 -18.743 15.258) 30.585 14.617 ( -8.137 8.137 -7.831) 13.919 15.016 ( -7.811 7.811 8.794) 14.119 16.332 ( 4.904 -4.904 -1.252) 7.047 16.380 ( -1.015 1.015 -6.445) 6.603 17.565 ( -2.303 2.303 -17.811) 18.106 19.047 ( -9.271 9.271 12.854) 18.362 ======================= Grid point 81 (44/147) ======================= q-point: ( 0.45 -0.05 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.043 ( -6.770 5.416 2.351) 8.983 3.709 ( -12.483 3.927 -7.398) 15.033 4.887 ( -29.064 4.705 14.409) 32.779 5.087 ( -20.734 4.353 16.246) 26.698 6.190 ( -12.943 -16.666 -0.004) 21.101 7.658 ( -0.350 0.925 -11.576) 11.618 8.025 ( -10.582 0.730 -2.793) 10.969 8.117 ( -7.139 17.598 16.072) 24.879 8.297 ( -2.932 4.105 0.100) 5.045 8.696 ( -0.307 -12.750 4.498) 13.524 8.769 ( -14.925 10.139 -7.284) 19.458 9.059 ( 2.011 -8.653 -0.147) 8.885 9.583 ( 2.059 7.703 -4.342) 9.079 10.381 ( 1.923 -12.189 -1.337) 12.412 10.797 ( 0.970 21.102 -8.521) 22.778 11.392 ( 4.510 0.169 5.251) 6.924 12.452 ( -13.052 7.280 -9.945) 17.951 13.515 ( -16.908 15.218 -8.669) 24.343 14.436 ( 3.812 -7.043 12.343) 14.713 15.253 ( 5.382 -10.676 -9.473) 15.254 16.265 ( 0.660 -4.125 8.072) 9.089 16.410 ( -9.053 4.949 -4.499) 11.256 17.192 ( 1.079 4.124 11.433) 12.201 19.038 ( 20.623 -1.640 -4.472) 21.166 ======================= Grid point 82 (45/147) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( -4.721 4.721 13.598) 15.148 3.580 ( -15.323 15.323 -13.874) 25.731 4.629 ( -20.247 20.247 6.855) 29.443 4.926 ( -9.344 9.344 20.514) 24.401 5.877 ( -2.206 2.206 1.829) 3.616 7.705 ( 5.460 -5.460 -11.176) 13.585 7.857 ( -18.380 18.380 0.743) 26.003 8.213 ( -19.251 19.251 15.720) 31.437 8.372 ( 12.782 -12.782 1.621) 18.149 8.500 ( 7.016 -7.016 5.398) 11.296 8.732 ( -14.829 14.829 -9.944) 23.210 9.018 ( 3.523 -3.523 -0.935) 5.069 9.714 ( -7.348 7.348 -5.006) 11.534 10.192 ( 11.507 -11.507 -1.726) 16.364 11.088 ( -4.854 4.854 -11.291) 13.214 11.390 ( -2.995 2.995 4.103) 5.897 12.399 ( -14.027 14.027 -3.908) 20.219 13.490 ( -21.419 21.419 -12.250) 32.674 14.405 ( 6.904 -6.904 12.758) 16.065 15.212 ( 8.030 -8.030 -10.534) 15.489 16.226 ( 3.314 -3.314 8.572) 9.769 16.362 ( -4.792 4.792 -4.039) 7.890 17.246 ( -0.016 0.016 13.820) 13.820 19.243 ( 11.059 -11.059 -6.716) 17.021 ======================= Grid point 85 (46/147) ======================= q-point: (-0.14 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -0.000 -31.159 -19.248) 36.625 1.596 ( -0.000 -46.916 -32.835) 57.264 2.204 ( -0.000 -62.085 -41.395) 74.620 3.496 ( -0.000 -7.940 -0.721) 7.973 5.149 ( -0.000 42.257 -45.557) 62.137 5.960 ( 0.000 -12.837 2.506) 13.079 5.983 ( 0.000 -15.123 2.632) 15.350 8.849 ( 0.000 4.933 8.107) 9.490 8.873 ( 0.000 -1.956 5.429) 5.771 8.929 ( 0.000 14.814 10.853) 18.365 9.084 ( 0.000 6.790 0.644) 6.821 9.223 ( 0.000 -0.687 0.151) 0.703 9.688 ( 0.000 4.427 8.945) 9.980 10.047 ( 0.000 -21.044 10.769) 23.639 10.452 ( 0.000 -53.500 52.889) 75.229 11.334 ( -0.000 -4.505 0.752) 4.568 11.545 ( -0.000 2.763 -7.187) 7.700 11.798 ( -0.000 -21.074 -5.290) 21.728 15.288 ( -0.000 42.411 -38.203) 57.080 15.952 ( 0.000 1.299 7.971) 8.076 16.265 ( 0.000 5.661 2.016) 6.009 16.426 ( -0.000 0.865 -6.891) 6.945 16.994 ( -0.000 0.796 -6.939) 6.985 19.782 ( 0.000 -10.687 18.562) 21.419 ======================= Grid point 88 (47/147) ======================= q-point: (-0.14 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 21.774 0.454 -12.165) 24.946 3.449 ( 30.038 20.255 7.543) 37.006 4.197 ( 19.946 14.595 -2.349) 24.827 4.455 ( 7.838 1.192 -15.440) 17.357 5.954 ( 10.389 -10.277 0.898) 14.641 6.661 ( 56.936 49.197 -18.723) 77.541 8.050 ( -2.878 -1.988 9.598) 10.216 8.189 ( -8.388 -2.704 3.061) 9.329 8.403 ( 19.375 23.645 2.493) 30.671 8.584 ( -3.093 -9.393 1.154) 9.956 8.711 ( -8.984 -19.461 -1.455) 21.484 9.114 ( -2.386 -4.668 0.628) 5.280 9.619 ( 3.979 8.284 1.464) 9.306 10.674 ( -11.372 -18.229 12.146) 24.681 11.074 ( -7.675 16.239 8.843) 20.020 11.368 ( -2.487 -3.230 -3.350) 5.276 12.152 ( 26.260 10.338 -0.086) 28.222 13.238 ( 24.095 19.651 4.172) 31.371 14.266 ( -5.865 -6.209 -13.512) 15.986 15.585 ( -7.096 -8.257 9.717) 14.592 16.144 ( -3.582 -3.877 -7.038) 8.797 16.401 ( 4.435 2.640 5.418) 7.483 16.991 ( 0.094 2.265 -8.261) 8.567 19.484 ( -16.732 -3.760 2.601) 17.345 ======================= Grid point 89 (48/147) ======================= q-point: (-0.14 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( 8.341 -0.431 -8.732) 12.084 3.871 ( -1.243 -0.808 -1.248) 1.939 5.007 ( 27.307 15.009 -1.947) 31.220 5.146 ( 29.701 24.253 0.376) 38.347 5.958 ( 6.952 -6.652 1.139) 9.689 7.767 ( -6.740 -8.991 8.038) 13.816 7.939 ( -11.909 -2.706 -3.488) 12.701 8.098 ( -4.020 -11.698 0.114) 12.370 8.287 ( 0.610 -9.640 -6.112) 11.431 8.537 ( 31.330 29.190 -8.122) 43.584 8.923 ( -6.664 -5.439 1.495) 8.731 8.969 ( -6.535 -4.875 1.804) 8.350 9.961 ( -6.750 -7.678 6.446) 12.086 10.220 ( 17.256 13.669 9.195) 23.857 11.123 ( -3.511 1.278 -1.674) 4.094 11.223 ( -4.281 2.445 -12.751) 13.671 12.938 ( 18.920 19.798 10.871) 29.463 14.077 ( 14.079 23.475 5.860) 27.993 14.098 ( -1.079 -2.740 -8.520) 9.014 15.243 ( -8.767 -9.814 7.889) 15.343 15.993 ( -1.329 -4.653 -7.625) 9.031 16.584 ( 8.583 1.808 5.073) 10.133 17.073 ( 4.339 1.241 -6.508) 7.920 18.988 ( -21.046 -8.268 0.518) 22.617 ======================= Grid point 90 (49/147) ======================= q-point: (-0.14 -0.06 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.016 ( 4.583 -0.149 -7.884) 9.121 3.702 ( -6.174 -6.315 -5.649) 10.484 5.674 ( 15.519 5.878 -1.120) 16.633 5.854 ( 1.396 -0.311 -2.919) 3.250 6.353 ( 26.038 25.042 16.644) 39.775 7.471 ( -2.361 -4.830 0.227) 5.380 7.728 ( -3.491 -2.960 0.934) 4.671 7.933 ( 1.447 -6.300 -0.263) 6.469 8.072 ( 0.355 -8.969 -7.162) 11.483 8.390 ( -19.044 -16.227 1.070) 25.043 8.467 ( -17.391 -18.244 -2.214) 25.302 8.804 ( -2.811 -9.339 1.092) 9.813 10.254 ( -5.075 12.908 13.554) 19.393 10.613 ( 10.115 -6.714 9.706) 15.543 11.051 ( 13.193 11.164 -20.522) 26.830 11.756 ( 14.074 25.489 -15.752) 33.105 13.596 ( 3.693 22.344 17.686) 28.735 14.107 ( 3.466 1.851 -6.831) 7.881 14.589 ( -3.507 12.652 3.988) 13.721 14.867 ( -8.719 -10.053 3.688) 13.809 16.045 ( 8.063 7.547 -2.455) 11.314 16.781 ( 8.732 0.023 5.121) 10.123 17.190 ( 11.062 -5.524 -6.831) 14.126 18.322 ( -24.064 -13.281 -0.474) 27.489 ======================= Grid point 91 (50/147) ======================= q-point: (-0.14 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( 5.912 3.848 -6.932) 9.890 3.423 ( -6.002 -8.265 -7.245) 12.522 5.823 ( -1.123 1.281 -1.000) 1.975 5.852 ( 0.264 -1.112 -0.974) 1.502 7.187 ( 4.143 18.470 22.069) 29.075 7.537 ( 4.150 3.088 -0.088) 5.174 7.637 ( 6.340 -7.240 4.965) 10.829 7.778 ( 0.119 -10.006 0.555) 10.022 7.823 ( -1.670 -9.820 1.612) 10.091 7.867 ( -2.168 -10.759 1.090) 11.029 8.128 ( 4.746 2.854 -15.967) 16.900 8.491 ( -9.392 -10.922 -3.473) 14.817 10.153 ( -7.616 2.559 10.997) 13.620 10.391 ( -0.948 -10.497 3.954) 11.257 11.926 ( 18.142 20.665 -18.965) 33.405 12.275 ( -1.540 7.991 -14.143) 16.317 13.961 ( -10.873 21.776 18.721) 30.706 14.275 ( 4.238 5.821 -2.018) 7.478 14.510 ( -5.353 -8.883 1.673) 10.506 14.536 ( -8.491 -0.408 1.675) 8.664 16.570 ( 7.881 21.080 3.731) 22.812 16.932 ( 6.731 2.176 4.791) 8.544 17.273 ( 16.832 -14.467 -9.380) 24.095 17.541 ( -21.449 -17.417 -1.072) 27.651 ======================= Grid point 97 (51/147) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.055 ( -0.000 9.753 -13.899) 16.980 3.674 ( 0.000 14.684 0.320) 14.687 4.596 ( 0.000 12.199 18.646) 22.282 4.640 ( 0.000 46.079 12.325) 47.699 6.713 ( 0.000 59.365 15.216) 61.284 7.153 ( 0.000 16.650 -2.158) 16.789 7.567 ( -0.000 26.624 -5.390) 27.164 8.036 ( -0.000 -10.175 -4.113) 10.975 8.252 ( 0.000 1.299 3.242) 3.493 8.828 ( -0.000 -14.787 -13.665) 20.134 9.253 ( -0.000 -2.507 -0.575) 2.572 9.265 ( 0.000 3.528 1.703) 3.917 9.354 ( 0.000 0.171 0.336) 0.377 10.307 ( -0.000 -8.169 -4.455) 9.305 10.916 ( -0.000 -12.468 -10.558) 16.337 11.222 ( 0.000 -5.617 4.612) 7.268 12.614 ( -0.000 25.036 -11.423) 27.518 13.258 ( 0.000 11.368 3.427) 11.874 14.316 ( 0.000 -3.715 14.390) 14.862 15.781 ( -0.000 -3.959 -3.600) 5.351 16.228 ( -0.000 11.763 -12.116) 16.887 16.361 ( 0.000 -0.310 3.025) 3.041 16.873 ( 0.000 -0.730 7.504) 7.539 19.022 ( -0.000 -25.340 1.757) 25.400 ======================= Grid point 98 (52/147) ======================= q-point: ( 0.27 -0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( -0.951 0.793 -3.735) 3.935 3.843 ( 0.847 0.005 0.345) 0.915 5.042 ( 6.776 25.729 5.175) 27.105 5.496 ( 0.538 38.284 7.952) 39.105 6.942 ( -28.932 8.639 -2.666) 30.312 7.595 ( 7.589 -1.537 11.138) 13.566 7.913 ( -0.937 0.405 -6.573) 6.652 8.278 ( -2.527 -8.818 -9.183) 12.979 8.356 ( 5.589 24.175 2.469) 24.935 8.755 ( 13.317 15.616 4.603) 21.033 9.039 ( -5.300 1.820 -1.552) 5.814 9.251 ( -9.472 0.305 0.016) 9.477 9.404 ( 7.529 -3.491 -0.986) 8.357 10.344 ( 17.341 -7.923 -2.805) 19.271 10.535 ( -7.518 -13.913 -3.571) 16.212 11.174 ( 1.746 -1.690 2.763) 3.679 12.912 ( -2.284 5.020 -15.863) 16.794 13.446 ( 9.780 0.039 5.883) 11.414 14.248 ( -3.185 0.702 14.739) 15.095 15.558 ( -11.882 -4.718 -4.196) 13.455 16.264 ( -7.242 2.823 2.702) 8.229 16.702 ( 8.335 17.785 -12.154) 23.098 16.991 ( 7.552 6.689 2.068) 10.299 18.525 ( 1.703 -26.023 5.833) 26.723 ======================= Grid point 99 (53/147) ======================= q-point: ( 0.27 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.104 ( 0.445 -1.549 2.611) 3.068 3.755 ( -2.246 -5.995 4.588) 7.877 5.712 ( 11.444 15.287 -7.660) 20.576 6.110 ( -4.148 23.607 0.815) 23.983 6.490 ( -18.004 -4.312 -5.203) 19.231 7.407 ( -0.715 -12.571 7.338) 14.574 7.716 ( -0.872 -5.229 -6.606) 8.470 8.052 ( 1.241 -4.596 7.719) 9.069 8.688 ( -13.288 -1.338 1.924) 13.493 8.889 ( -16.675 1.427 -1.295) 16.786 8.970 ( -16.663 -1.978 1.177) 16.821 9.098 ( 2.054 10.168 1.347) 10.460 9.730 ( 11.224 -4.947 -17.298) 21.206 10.453 ( 24.657 3.874 11.053) 27.297 10.685 ( 19.792 -0.511 3.633) 20.129 11.198 ( -0.555 5.036 1.638) 5.324 12.826 ( 5.882 -12.503 -19.314) 23.748 13.603 ( 15.096 -11.314 14.792) 23.973 14.258 ( -1.894 6.056 8.102) 10.291 15.185 ( -13.863 -5.718 -3.092) 15.311 16.185 ( -6.117 4.051 2.335) 7.699 17.113 ( 0.044 13.802 -19.779) 24.119 17.399 ( 13.342 5.994 -0.987) 14.660 18.101 ( -3.244 -10.996 13.498) 17.710 ======================= Grid point 100 (54/147) ======================= q-point: (-0.73 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( 3.405 0.144 4.886) 5.957 3.547 ( -4.267 -7.800 7.106) 11.382 5.726 ( -4.439 -9.778 -4.609) 11.686 5.961 ( -9.595 -14.930 -1.085) 17.780 6.595 ( 15.433 5.647 -23.000) 28.268 7.351 ( 6.190 -2.323 2.814) 7.185 7.832 ( 6.042 8.345 5.060) 11.478 7.945 ( -5.389 -7.191 2.797) 9.412 8.302 ( -12.867 2.798 8.479) 15.661 8.582 ( -17.103 2.310 1.335) 17.310 8.750 ( -15.048 11.089 -0.223) 18.694 8.965 ( -14.857 -1.155 -2.148) 15.056 9.806 ( 9.008 -4.618 -12.252) 15.893 10.650 ( -1.835 -11.416 10.991) 15.953 11.210 ( 29.663 -0.905 -2.642) 29.794 11.530 ( 18.459 3.851 7.352) 20.239 12.763 ( 14.428 -13.681 -18.141) 26.915 13.610 ( 18.246 -19.702 19.812) 33.370 14.377 ( -1.291 7.660 2.144) 8.059 14.822 ( -12.091 -3.978 -0.155) 12.730 16.250 ( 3.145 6.928 -1.014) 7.676 17.076 ( -2.478 -16.954 -15.023) 22.787 17.592 ( 0.379 6.464 -7.605) 9.988 18.154 ( -7.172 19.482 15.499) 25.908 ======================= Grid point 101 (55/147) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.219 ( 0.413 -0.413 1.893) 1.981 3.354 ( 3.031 -3.031 11.174) 11.968 5.583 ( 9.212 -9.212 -3.844) 13.583 5.640 ( 4.826 -4.826 -0.936) 6.889 6.809 ( 9.509 -9.509 -29.327) 32.263 7.445 ( 3.526 -3.526 0.548) 5.017 7.679 ( -2.815 2.815 2.578) 4.743 8.062 ( 0.248 -0.248 13.644) 13.649 8.347 ( -8.509 8.509 3.249) 12.465 8.377 ( -5.816 5.816 -0.463) 8.239 8.679 ( -14.429 14.429 -1.479) 20.459 8.765 ( -12.856 12.856 1.319) 18.229 9.882 ( 4.547 -4.547 -8.649) 10.777 10.433 ( 2.563 -2.563 8.823) 9.539 11.507 ( 21.297 -21.297 -3.945) 30.376 11.781 ( 12.264 -12.264 6.701) 18.593 12.795 ( 13.859 -13.859 -14.036) 24.107 13.589 ( 19.458 -19.458 20.019) 34.029 14.480 ( -4.111 4.111 -2.972) 6.530 14.608 ( -5.263 5.263 4.913) 8.918 16.561 ( 2.593 -2.593 -8.303) 9.077 16.638 ( 7.386 -7.386 -2.528) 10.747 17.676 ( -8.431 8.431 -13.534) 18.037 18.298 ( -14.198 14.198 14.996) 25.060 ======================= Grid point 107 (56/147) ======================= q-point: ( 0.27 -0.07 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -17.499 17.499 21.479) 32.768 2.793 ( -32.360 32.360 -4.895) 46.025 3.881 ( -12.709 12.709 0.880) 17.995 4.421 ( 1.264 -1.264 15.729) 15.830 5.514 ( -55.834 55.834 24.558) 82.692 5.838 ( -0.647 0.647 -0.828) 1.234 7.650 ( -34.252 34.252 -5.327) 48.732 8.344 ( 9.639 -9.639 -8.778) 16.213 8.364 ( 8.011 -8.011 -5.483) 12.587 8.701 ( 6.679 -6.679 3.679) 10.136 8.958 ( 14.051 -14.051 -3.846) 20.241 9.162 ( 2.398 -2.398 -0.987) 3.532 9.510 ( -6.648 6.648 0.391) 9.410 10.877 ( 8.464 -8.464 -20.846) 24.039 11.085 ( -13.408 13.408 -19.137) 26.940 11.355 ( 0.645 -0.645 0.296) 0.959 11.766 ( -9.828 9.828 13.168) 19.146 12.749 ( -22.854 22.854 -3.178) 32.476 14.413 ( 8.788 -8.788 19.668) 23.265 15.719 ( 6.266 -6.266 -9.718) 13.152 16.228 ( 4.111 -4.111 6.959) 9.068 16.338 ( -2.154 2.154 -5.613) 6.386 16.990 ( -0.281 0.281 8.653) 8.662 19.726 ( 7.505 -7.505 -5.448) 11.930 ======================= Grid point 109 (57/147) ======================= q-point: (-0.33 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( -0.000 -23.829 2.588) 23.969 3.501 ( -0.000 -6.807 -2.902) 7.400 4.095 ( -0.000 -46.598 -26.233) 53.475 4.881 ( -0.000 -7.489 -18.199) 19.679 5.973 ( -0.000 -53.370 -32.866) 62.678 6.697 ( -0.000 -22.919 3.793) 23.231 6.870 ( 0.000 -28.840 6.908) 29.656 8.189 ( 0.000 9.912 7.920) 12.688 8.322 ( -0.000 5.974 -1.818) 6.245 8.629 ( 0.000 5.128 21.312) 21.920 9.216 ( 0.000 -3.906 1.235) 4.096 9.255 ( -0.000 -1.080 -0.232) 1.105 9.371 ( 0.000 1.812 1.048) 2.093 10.221 ( 0.000 -0.992 12.763) 12.801 10.725 ( 0.000 -5.273 14.920) 15.824 11.493 ( -0.000 7.604 -7.912) 10.974 11.871 ( 0.000 -24.386 10.835) 26.685 12.887 ( -0.000 -24.312 2.363) 24.427 14.811 ( -0.000 14.018 -15.690) 21.040 15.731 ( 0.000 1.786 6.383) 6.628 15.931 ( 0.000 1.970 5.732) 6.061 16.479 ( -0.000 2.562 -5.077) 5.687 17.164 ( -0.000 3.373 -15.293) 15.660 19.371 ( 0.000 14.071 8.420) 16.398 ======================= Grid point 110 (58/147) ======================= q-point: (-0.33 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 21.609 -18.040 -12.583) 30.834 2.829 ( -14.887 -35.360 -28.617) 47.863 3.673 ( 12.764 -11.467 -4.407) 17.715 4.604 ( 20.186 -33.471 -17.041) 42.640 5.491 ( 9.328 -14.302 -36.164) 39.992 5.933 ( -8.596 -13.775 -2.882) 16.491 6.849 ( 31.652 -30.218 7.638) 44.422 8.285 ( -7.977 10.086 14.328) 19.252 8.389 ( -7.728 6.143 6.478) 11.808 8.790 ( 4.129 7.538 7.280) 11.264 9.016 ( -7.700 -3.080 4.647) 9.506 9.201 ( -3.274 -0.346 0.409) 3.317 9.445 ( 1.767 1.017 0.512) 2.102 10.291 ( 17.219 -12.324 19.928) 29.078 10.495 ( 1.610 -13.196 17.961) 22.346 11.383 ( -4.197 -8.297 4.362) 10.270 11.801 ( 12.117 -0.086 -7.862) 14.444 12.408 ( 5.453 -25.386 0.630) 25.973 15.058 ( -10.780 19.072 -16.276) 27.292 15.652 ( -7.412 4.023 8.954) 12.300 16.158 ( 6.160 5.956 1.557) 8.708 16.461 ( -5.645 1.472 -5.333) 7.904 17.216 ( 1.194 0.293 -15.146) 15.195 19.573 ( 1.840 3.705 13.501) 14.120 ======================= Grid point 114 (59/147) ======================= q-point: (-0.33 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 2.822 3.501 -1.044) 4.617 3.848 ( 2.468 1.095 2.949) 3.998 5.322 ( 17.218 9.321 -7.651) 21.021 5.665 ( 30.315 -1.638 -9.938) 31.945 6.396 ( 6.783 -20.672 1.177) 21.789 7.616 ( -3.015 -5.847 10.516) 12.404 7.803 ( -15.662 -1.644 -2.935) 16.020 8.167 ( 1.411 0.286 2.727) 3.084 8.674 ( 6.925 -4.774 -5.827) 10.232 8.817 ( 13.858 4.784 -3.412) 15.052 8.940 ( 5.158 -4.060 0.247) 6.569 9.026 ( -0.903 -12.432 -1.096) 12.513 9.524 ( -3.341 8.293 8.786) 12.535 10.402 ( 4.339 5.593 -3.706) 7.991 10.822 ( 3.073 27.395 1.686) 27.618 11.275 ( -6.061 1.008 -6.051) 8.623 12.593 ( 0.756 2.951 14.309) 14.629 13.762 ( 7.651 16.981 2.875) 18.846 14.408 ( 0.473 -6.392 -9.650) 11.585 15.166 ( -3.438 -12.915 7.010) 15.092 16.250 ( -0.522 -5.665 -5.822) 8.140 16.621 ( 10.054 3.624 3.962) 11.398 17.239 ( 6.899 9.113 -4.694) 12.357 18.598 ( -21.947 -1.745 0.485) 22.021 ======================= Grid point 115 (60/147) ======================= q-point: (-0.33 -0.07 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.209 ( 0.700 1.352 -3.483) 3.801 3.808 ( -3.132 -2.989 -4.169) 6.010 5.818 ( -3.629 9.953 -1.364) 10.681 5.994 ( 14.859 -0.017 7.392) 16.596 6.141 ( -1.915 -8.695 3.307) 9.498 7.450 ( -2.857 1.313 -0.077) 3.145 7.673 ( 1.403 1.186 1.073) 2.128 8.159 ( -0.501 -4.957 -2.124) 5.416 8.441 ( -7.650 -19.494 -2.517) 21.092 8.494 ( 7.100 -17.630 1.011) 19.033 8.724 ( -0.466 -12.243 -6.765) 13.995 8.933 ( -1.614 -15.631 4.137) 16.250 9.680 ( -2.293 12.727 6.548) 14.495 10.769 ( 2.250 -2.403 2.615) 4.204 11.377 ( 3.514 22.918 -13.085) 26.624 11.529 ( 4.043 30.638 -3.613) 31.114 12.658 ( -7.682 14.286 13.503) 21.105 14.182 ( -5.546 19.399 -5.322) 20.866 14.334 ( 2.613 -3.654 -4.166) 6.126 14.865 ( -2.718 -10.665 2.816) 11.360 16.156 ( 2.185 -3.009 -2.040) 4.241 16.771 ( 4.291 -0.767 9.273) 10.246 17.599 ( 3.630 6.484 -0.201) 7.434 18.159 ( -4.582 -9.975 -4.544) 11.881 ======================= Grid point 116 (61/147) ======================= q-point: ( 0.67 -0.07 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( -0.178 1.653 -0.510) 1.739 3.671 ( -1.826 -3.647 -10.259) 11.040 5.711 ( -9.169 5.718 -0.410) 10.814 5.841 ( -10.927 -2.101 -1.796) 11.272 6.374 ( -3.510 14.452 22.654) 27.100 7.454 ( -2.281 0.975 0.630) 2.560 7.818 ( -6.822 -8.702 -3.500) 11.598 7.845 ( 12.314 -0.786 6.281) 13.846 8.231 ( 11.464 -11.730 -0.162) 16.402 8.369 ( 13.757 -16.990 -0.886) 21.880 8.566 ( 3.711 -8.236 -12.191) 15.174 8.591 ( 0.598 -12.965 1.982) 13.130 9.852 ( 0.322 6.637 -1.025) 6.723 10.532 ( -3.690 -9.229 2.336) 10.210 11.833 ( -16.888 27.737 6.350) 33.089 12.062 ( -5.002 20.937 -4.051) 21.904 12.892 ( -7.515 19.877 -2.332) 21.378 14.273 ( -13.263 12.248 -11.652) 21.487 14.346 ( 1.667 -1.071 2.726) 3.370 14.654 ( 1.328 -8.302 -4.289) 9.438 16.281 ( 4.561 6.287 8.118) 11.235 16.771 ( -5.793 2.009 6.775) 9.137 17.437 ( -7.156 -5.673 4.855) 10.342 18.187 ( 20.579 -14.100 -8.969) 26.510 ======================= Grid point 121 (62/147) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 0.000 49.205 -0.000) 49.205 2.404 ( 0.000 57.837 -0.000) 57.837 2.853 ( 0.000 35.427 -0.000) 35.427 3.949 ( 0.000 47.673 -0.000) 47.673 4.298 ( -0.000 -2.262 0.000) 2.262 6.330 ( 0.000 20.938 -0.000) 20.938 6.430 ( 0.000 26.242 -0.000) 26.242 8.625 ( -0.000 -18.741 0.000) 18.741 8.724 ( -0.000 -16.597 0.000) 16.597 8.994 ( 0.000 4.607 -0.000) 4.607 9.120 ( 0.000 6.644 -0.000) 6.644 9.242 ( 0.000 0.889 -0.000) 0.889 9.643 ( -0.000 -9.688 0.000) 9.688 10.480 ( 0.000 8.432 -0.000) 8.432 11.391 ( -0.000 -4.798 0.000) 4.798 11.468 ( 0.000 3.002 -0.000) 3.002 11.709 ( 0.000 8.244 -0.000) 8.244 12.253 ( 0.000 29.282 -0.000) 29.282 14.261 ( -0.000 -1.645 0.000) 1.645 16.001 ( -0.000 -3.489 0.000) 3.489 16.263 ( -0.000 -2.740 0.000) 2.740 16.327 ( -0.000 -0.426 0.000) 0.426 16.871 ( -0.000 -3.076 0.000) 3.076 19.861 ( -0.000 -15.053 0.000) 15.053 ======================= Grid point 122 (63/147) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( -22.417 31.288 -0.000) 38.489 3.119 ( 16.537 40.835 -0.000) 44.056 3.885 ( 18.706 26.034 -0.000) 32.057 4.258 ( -0.511 0.766 -0.000) 0.921 5.580 ( 34.396 67.973 -0.000) 76.180 6.302 ( -23.150 19.024 -0.000) 29.964 7.631 ( 37.428 30.887 0.000) 48.527 8.278 ( -1.931 -13.248 0.000) 13.388 8.359 ( -4.932 -11.768 0.000) 12.760 8.864 ( -14.757 3.604 -0.000) 15.191 9.128 ( -17.206 -14.190 -0.000) 22.303 9.227 ( -8.008 0.460 -0.000) 8.021 9.438 ( 11.025 4.501 0.000) 11.908 10.779 ( 22.075 -7.699 0.000) 23.379 11.191 ( -13.448 -13.208 -0.000) 18.849 11.306 ( 1.698 -5.716 0.000) 5.963 12.108 ( -3.067 31.554 -0.000) 31.702 12.932 ( 11.846 24.877 -0.000) 27.554 14.192 ( -2.997 -2.414 -0.000) 3.849 15.852 ( -6.001 -5.618 -0.000) 8.220 16.154 ( -5.512 -1.650 -0.000) 5.753 16.394 ( 4.301 3.024 0.000) 5.258 16.850 ( 3.132 -1.388 0.000) 3.426 19.517 ( 1.657 -21.416 0.000) 21.480 ======================= Grid point 123 (64/147) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( -7.791 13.840 -0.000) 15.882 3.847 ( 2.674 2.896 -0.000) 3.942 4.675 ( 19.563 30.911 -0.000) 36.582 4.754 ( 9.721 33.979 -0.000) 35.342 6.212 ( -18.010 13.303 -0.000) 22.390 7.505 ( 36.533 38.196 -0.000) 52.855 8.019 ( -5.386 -5.766 0.000) 7.890 8.068 ( 1.413 1.922 -0.000) 2.385 8.418 ( -19.927 -14.007 -0.000) 24.357 8.530 ( -12.133 2.421 -0.000) 12.372 8.934 ( 12.457 12.508 -0.000) 17.653 9.069 ( -8.114 -2.735 -0.000) 8.563 9.755 ( 22.702 9.016 0.000) 24.427 10.514 ( -23.994 -13.949 -0.000) 27.754 10.925 ( 12.678 -12.834 0.000) 18.040 11.208 ( -1.586 -5.125 0.000) 5.365 12.750 ( 8.121 25.772 -0.000) 27.021 13.648 ( 21.851 11.898 0.000) 24.880 14.063 ( -3.581 -2.934 -0.000) 4.630 15.544 ( -10.232 -8.580 -0.000) 13.353 16.012 ( -6.603 0.335 -0.000) 6.611 16.617 ( 3.002 11.606 -0.000) 11.988 16.956 ( 3.873 4.749 -0.000) 6.128 19.065 ( -0.184 -25.769 0.000) 25.770 ======================= Grid point 124 (65/147) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -3.726 5.515 -0.000) 6.656 3.748 ( -4.603 -5.703 0.000) 7.329 5.553 ( 4.906 27.740 -0.000) 28.170 5.715 ( 16.305 18.738 -0.000) 24.838 6.209 ( 0.706 16.608 -0.000) 16.623 7.581 ( -5.147 -12.727 0.000) 13.728 7.856 ( -4.872 -0.209 -0.000) 4.876 7.953 ( -5.708 -6.317 0.000) 8.514 8.299 ( -15.816 6.078 -0.000) 16.944 8.723 ( -14.987 -16.478 0.000) 22.274 8.746 ( -13.422 -10.976 -0.000) 17.339 8.921 ( 5.701 10.945 -0.000) 12.341 10.093 ( 3.462 12.097 -0.000) 12.583 10.738 ( 28.030 5.594 0.000) 28.583 10.836 ( 0.763 -4.625 0.000) 4.688 11.075 ( 2.485 6.326 -0.000) 6.796 13.375 ( 18.681 8.648 0.000) 20.586 13.972 ( 3.433 -4.291 0.000) 5.495 14.205 ( 22.018 -3.144 0.000) 22.242 15.135 ( -11.819 -9.628 -0.000) 15.244 15.961 ( -1.954 5.540 -0.000) 5.874 16.942 ( -2.722 19.659 -0.000) 19.847 17.157 ( -0.970 11.260 -0.000) 11.302 18.479 ( -4.162 -28.781 0.000) 29.080 ======================= Grid point 125 (66/147) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( 0.406 5.281 -0.000) 5.296 3.497 ( -7.163 -7.066 -0.000) 10.062 5.813 ( -1.523 -2.813 0.000) 3.199 5.883 ( -3.678 4.209 -0.000) 5.590 7.079 ( 26.243 21.467 0.000) 33.905 7.449 ( 3.388 1.405 0.000) 3.668 7.796 ( -0.696 -4.388 0.000) 4.443 7.824 ( -5.097 7.612 -0.000) 9.161 8.036 ( -13.576 -17.379 0.000) 22.053 8.152 ( -16.717 10.521 -0.000) 19.752 8.161 ( -20.264 -5.169 -0.000) 20.913 8.739 ( -14.512 -5.005 -0.000) 15.351 10.312 ( 3.957 -10.107 0.000) 10.854 10.570 ( -8.920 -9.635 0.000) 13.130 11.311 ( 18.520 26.281 -0.000) 32.151 11.800 ( 23.628 6.401 0.000) 24.479 13.801 ( 23.807 -8.453 0.000) 25.263 14.017 ( 10.959 -6.814 0.000) 12.905 14.360 ( 10.205 -11.148 0.000) 15.113 14.725 ( -11.094 -7.933 -0.000) 13.639 16.243 ( 13.516 11.473 0.000) 17.728 17.248 ( -9.046 21.989 -0.000) 23.776 17.294 ( -10.505 10.711 -0.000) 15.003 17.785 ( -8.207 -25.692 0.000) 26.971 ======================= Grid point 126 (67/147) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.219 ( -6.643 -4.552 -0.000) 8.053 3.219 ( 4.552 6.643 -0.000) 8.053 5.796 ( 0.384 -3.924 0.000) 3.943 5.796 ( 3.924 -0.384 0.000) 3.943 7.564 ( -3.656 -0.506 -0.000) 3.691 7.564 ( 0.506 3.656 -0.000) 3.691 7.692 ( 5.704 -6.984 0.000) 9.017 7.692 ( 6.984 -5.704 0.000) 9.017 7.996 ( -15.015 10.578 -0.000) 18.367 7.996 ( -10.578 15.015 -0.000) 18.367 8.223 ( -19.621 -6.218 0.000) 20.583 8.223 ( 6.218 19.621 0.000) 20.583 10.284 ( 0.856 -3.028 0.000) 3.146 10.284 ( 3.028 -0.856 0.000) 3.146 11.967 ( -2.324 -11.229 0.000) 11.467 11.967 ( 11.229 2.324 0.000) 11.467 14.011 ( 19.384 -20.457 0.000) 28.182 14.011 ( 20.457 -19.384 0.000) 28.182 14.415 ( -6.144 -3.895 0.000) 7.275 14.415 ( 3.895 6.144 0.000) 7.275 16.876 ( -11.731 -20.564 0.000) 23.675 16.876 ( 20.564 11.731 0.000) 23.675 17.437 ( -14.892 11.974 -0.000) 19.109 17.437 ( -11.974 14.892 -0.000) 19.109 ======================= Grid point 134 (68/147) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.932 ( -0.000 -7.014 0.692) 7.048 3.751 ( 0.000 -5.800 3.555) 6.803 5.484 ( -0.000 0.486 -14.482) 14.491 6.153 ( -0.000 -25.721 -21.030) 33.224 7.108 ( 0.000 4.236 6.519) 7.774 7.388 ( 0.000 -9.330 14.724) 17.431 7.864 ( 0.000 -9.102 2.980) 9.577 7.990 ( 0.000 -4.940 16.444) 17.170 8.211 ( -0.000 -15.460 -13.096) 20.261 8.919 ( -0.000 -21.909 -10.088) 24.120 9.113 ( 0.000 7.866 0.141) 7.867 9.334 ( -0.000 -1.583 0.022) 1.583 9.390 ( -0.000 -1.251 -0.267) 1.279 9.987 ( 0.000 0.650 1.409) 1.552 10.408 ( 0.000 13.610 2.573) 13.851 11.286 ( -0.000 7.542 -3.480) 8.306 12.394 ( 0.000 -15.476 9.929) 18.387 13.398 ( 0.000 -7.951 5.356) 9.587 14.616 ( 0.000 3.347 5.759) 6.661 15.611 ( 0.000 -0.578 2.181) 2.256 16.329 ( -0.000 -15.634 -10.779) 18.990 16.440 ( -0.000 2.510 -1.691) 3.027 17.185 ( -0.000 10.028 -11.514) 15.269 18.518 ( 0.000 15.895 8.751) 18.144 ======================= Grid point 135 (69/147) ======================= q-point: (-0.51 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.837 ( 8.113 -9.284 0.620) 12.345 3.610 ( -1.209 -7.624 3.814) 8.610 5.362 ( -9.924 -38.542 -23.867) 46.407 5.441 ( 1.322 -6.230 -22.054) 22.955 6.556 ( -23.054 -19.062 4.559) 30.259 7.367 ( 4.036 -10.711 11.497) 16.224 7.629 ( 21.459 -16.301 8.850) 28.365 8.085 ( 7.303 -1.227 10.534) 12.877 8.196 ( 9.476 -3.876 -16.148) 19.120 8.575 ( 5.972 -19.245 -5.771) 20.961 9.012 ( -13.424 0.140 0.590) 13.438 9.228 ( -7.118 -1.135 0.252) 7.212 9.455 ( 4.854 1.318 -0.744) 5.084 10.142 ( 14.122 -0.204 10.790) 17.773 10.559 ( -3.403 1.017 -0.163) 3.555 11.451 ( -0.986 5.769 -1.803) 6.124 12.116 ( 8.128 -15.114 11.564) 20.694 13.178 ( 1.717 -15.646 8.482) 17.880 14.707 ( -3.532 8.958 -0.758) 9.659 15.382 ( -15.486 0.557 2.884) 15.762 16.231 ( 12.832 -11.594 -5.632) 18.188 16.451 ( -3.981 2.698 -2.890) 5.611 17.411 ( 2.508 8.532 -17.227) 19.387 18.879 ( 1.039 17.143 11.540) 20.691 ======================= Grid point 136 (70/147) ======================= q-point: (-0.51 -0.09 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( 17.171 -4.681 -0.450) 17.803 3.342 ( -6.509 -12.444 -1.515) 14.125 4.561 ( 6.872 -29.958 -17.150) 35.197 5.315 ( -1.259 -5.332 -21.368) 22.059 5.898 ( -1.154 -16.252 0.458) 16.300 7.392 ( 10.742 -5.423 13.086) 17.778 7.610 ( 21.763 -26.876 -9.674) 35.911 8.126 ( 14.606 -10.264 -2.549) 18.033 8.295 ( 2.665 -14.173 -0.394) 14.426 8.486 ( 1.892 10.026 3.091) 10.661 8.786 ( -10.181 1.745 -2.872) 10.721 9.090 ( -5.366 1.593 0.203) 5.601 9.554 ( 4.765 -1.452 0.960) 5.073 10.373 ( -6.866 -2.879 -1.124) 7.529 10.447 ( 19.569 -7.313 19.612) 28.654 11.360 ( -1.477 -7.634 5.922) 9.774 12.198 ( 12.052 -3.018 -2.233) 12.623 12.908 ( 9.838 -20.337 10.423) 24.880 14.792 ( -8.728 11.078 -6.848) 15.678 15.192 ( -10.098 6.163 7.622) 14.073 16.255 ( 4.451 -3.875 -2.503) 6.410 16.415 ( -3.057 1.541 -4.080) 5.326 17.574 ( 1.141 3.370 -19.356) 19.680 19.157 ( -2.101 10.083 14.270) 17.598 ======================= Grid point 142 (71/147) ======================= q-point: ( 0.49 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -4.185 1.376 8.265) 9.365 3.800 ( -6.111 3.862 -9.111) 11.631 5.085 ( -24.791 14.034 6.654) 29.255 5.250 ( -22.282 13.054 11.074) 28.098 5.971 ( -5.924 -5.673 3.398) 8.878 7.596 ( 4.688 -5.015 -8.457) 10.893 7.946 ( 0.886 -4.670 -3.200) 5.730 8.096 ( 11.848 -7.917 1.591) 14.338 8.429 ( 1.196 -11.606 5.970) 13.106 8.743 ( -20.530 19.741 10.657) 30.410 8.858 ( 0.672 -2.536 -6.597) 7.099 8.919 ( 7.662 -6.365 -1.929) 10.146 9.783 ( 2.448 12.425 -9.023) 15.550 10.176 ( -13.210 -5.388 5.461) 15.276 11.118 ( -1.766 7.549 -2.641) 8.190 11.461 ( -2.559 10.338 9.340) 14.165 12.679 ( -11.583 15.518 -13.156) 23.411 13.888 ( -17.404 20.611 -12.412) 29.694 14.310 ( 2.561 -5.170 10.789) 12.235 15.061 ( 6.974 -8.812 -9.509) 14.721 16.171 ( 2.226 -4.324 9.199) 10.406 16.494 ( -8.562 3.836 -2.562) 9.725 17.246 ( -1.180 0.969 10.547) 10.657 18.942 ( 18.934 -8.436 -4.701) 21.255 ======================= Grid point 146 (72/147) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( -0.000 -0.000 -50.642) 50.642 1.021 ( -0.000 -0.000 -50.642) 50.642 1.178 ( -0.000 -0.000 -56.219) 56.219 3.437 ( -0.000 -0.000 -0.633) 0.633 5.829 ( 0.000 0.000 2.616) 2.616 5.829 ( 0.000 0.000 2.616) 2.616 6.113 ( -0.000 -0.000 -3.078) 3.078 8.853 ( 0.000 0.000 4.965) 4.965 8.853 ( 0.000 0.000 4.965) 4.965 9.101 ( 0.000 0.000 13.355) 13.355 9.216 ( 0.000 0.000 0.129) 0.129 9.216 ( 0.000 0.000 0.129) 0.129 9.359 ( -0.000 -0.000 -1.516) 1.516 9.733 ( 0.000 0.000 9.481) 9.481 9.733 ( 0.000 0.000 9.481) 9.481 11.299 ( 0.000 0.000 0.809) 0.809 11.573 ( -0.000 -0.000 -7.315) 7.315 11.573 ( -0.000 -0.000 -7.315) 7.315 15.965 ( 0.000 0.000 8.282) 8.282 15.965 ( 0.000 0.000 8.282) 8.282 16.435 ( -0.000 -0.000 -7.166) 7.166 16.435 ( -0.000 -0.000 -7.166) 7.166 17.000 ( -0.000 -0.000 -6.017) 6.017 19.460 ( 0.000 0.000 5.620) 5.620 ======================= Grid point 149 (73/147) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 8.905 8.905 -12.382) 17.662 3.797 ( 10.790 10.790 6.189) 16.466 4.541 ( 19.787 19.787 -2.380) 28.084 4.621 ( 18.860 18.860 -8.360) 27.951 5.869 ( 1.008 1.008 0.516) 1.516 7.653 ( 48.336 48.336 -15.099) 70.005 7.913 ( -7.838 -7.838 9.070) 14.322 8.103 ( -5.129 -5.129 2.404) 7.642 8.319 ( -15.990 -15.990 -3.290) 22.852 8.406 ( -7.466 -7.466 -4.222) 11.372 8.893 ( 14.312 14.312 5.666) 21.019 9.034 ( -3.446 -3.446 0.516) 4.900 9.829 ( 14.533 14.533 5.625) 21.309 10.289 ( -18.902 -18.902 6.249) 27.452 11.226 ( -2.842 -2.842 3.057) 5.049 11.281 ( -2.399 -2.399 -5.701) 6.634 12.497 ( 22.616 22.616 4.762) 32.336 13.684 ( 23.298 23.298 6.904) 33.664 14.156 ( -4.478 -4.478 -10.641) 12.383 15.418 ( -8.651 -8.651 9.293) 15.364 16.056 ( -4.352 -4.352 -7.887) 10.004 16.463 ( 4.024 4.024 5.008) 7.581 17.026 ( 1.470 1.470 -7.860) 8.131 19.324 ( -12.513 -12.513 1.878) 17.795 ======================= Grid point 150 (74/147) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 2.774 2.774 -8.844) 9.676 3.812 ( -4.599 -4.599 -4.195) 7.739 5.328 ( 17.607 17.607 -2.064) 24.985 5.678 ( 23.672 23.672 1.860) 33.529 5.934 ( 6.581 6.581 6.763) 11.505 7.583 ( -8.371 -8.371 4.635) 12.714 7.843 ( -6.979 -6.979 -3.713) 10.545 7.945 ( -3.045 -3.045 1.529) 4.570 8.116 ( -5.349 -5.349 -6.931) 10.260 8.740 ( -14.744 -14.744 1.623) 20.914 8.791 ( -7.660 -7.660 -0.203) 10.835 8.864 ( -4.648 -4.648 0.959) 6.643 10.013 ( 20.267 20.267 -6.857) 29.470 10.468 ( 4.666 4.666 23.300) 24.216 11.027 ( -5.064 -5.064 -6.895) 9.942 11.436 ( 15.722 15.722 -20.157) 30.011 13.352 ( 19.081 19.081 13.737) 30.280 14.067 ( 0.247 0.247 -7.695) 7.703 14.485 ( 14.405 14.405 8.466) 22.061 15.050 ( -9.552 -9.552 6.019) 14.789 15.947 ( 0.958 0.958 -6.016) 6.167 16.642 ( 4.776 4.776 2.642) 7.253 17.086 ( 1.166 1.166 -6.023) 6.245 18.736 ( -17.031 -17.031 0.470) 24.090 ======================= Grid point 151 (75/147) ======================= q-point: (-0.10 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( 3.705 3.705 -8.104) 9.650 3.562 ( -7.447 -7.447 -6.231) 12.237 5.789 ( 4.982 4.982 -0.763) 7.087 5.842 ( -0.399 -0.399 -1.746) 1.835 6.870 ( 24.233 24.233 19.452) 39.407 7.440 ( 2.192 2.192 -0.508) 3.141 7.644 ( -4.585 -4.585 2.294) 6.878 7.822 ( -3.792 -3.792 1.630) 5.605 7.956 ( -7.604 -7.604 -3.883) 11.433 8.087 ( -14.535 -14.535 1.392) 20.603 8.122 ( -9.169 -9.169 -9.687) 16.186 8.651 ( -6.987 -6.987 -0.922) 9.924 10.320 ( -6.050 -6.050 13.601) 16.068 10.445 ( -5.654 -5.654 7.699) 11.100 11.466 ( 25.686 25.686 -22.899) 42.940 12.157 ( 13.580 13.580 -14.420) 24.016 13.947 ( 10.609 10.609 14.992) 21.210 14.186 ( 5.641 5.641 -2.740) 8.435 14.648 ( -6.278 -6.278 6.769) 11.164 14.686 ( -7.089 -7.089 3.299) 10.555 16.310 ( 16.546 16.546 0.200) 23.400 16.829 ( 4.406 4.406 -0.325) 6.239 17.096 ( -0.747 -0.747 -5.279) 5.384 17.980 ( -20.622 -20.622 -0.236) 29.165 ======================= Grid point 152 (76/147) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( -6.866 -6.866 -7.142) 12.053 3.264 ( 6.866 6.866 -7.142) 12.053 5.841 ( -0.306 -0.306 -0.945) 1.039 5.841 ( 0.306 0.306 -0.945) 1.039 7.471 ( -3.415 -3.415 12.446) 13.350 7.471 ( 3.415 3.415 12.446) 13.350 7.640 ( -5.828 -5.828 -0.303) 8.248 7.640 ( 5.828 5.828 -0.303) 8.248 7.710 ( -4.714 -4.714 3.801) 7.674 7.710 ( 4.714 4.714 3.801) 7.674 8.279 ( -10.125 -10.125 -10.647) 17.843 8.279 ( 10.125 10.125 -10.647) 17.843 10.229 ( -1.985 -1.985 7.410) 7.924 10.229 ( 1.985 1.985 7.410) 7.924 12.247 ( -10.029 -10.029 -17.565) 22.576 12.247 ( 10.029 10.029 -17.565) 22.576 14.297 ( -8.297 -8.297 6.438) 13.385 14.297 ( 8.297 8.297 6.438) 13.385 14.438 ( -6.070 -6.070 6.375) 10.692 14.438 ( 6.070 6.070 6.375) 10.692 16.945 ( -1.269 -1.269 1.145) 2.128 16.945 ( 1.269 1.269 1.145) 2.128 17.168 ( -15.767 -15.767 -3.908) 22.637 17.168 ( 15.767 15.767 -3.908) 22.637 ======================= Grid point 159 (77/147) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( -0.000 -0.101 -7.184) 7.185 3.831 ( 0.000 1.442 -0.218) 1.458 4.981 ( 0.000 23.848 8.568) 25.341 5.491 ( 0.000 39.294 9.649) 40.462 7.374 ( -0.000 4.596 -4.574) 6.484 7.494 ( 0.000 8.610 12.386) 15.084 7.860 ( -0.000 4.614 -7.318) 8.651 8.170 ( -0.000 28.732 -5.894) 29.331 8.458 ( -0.000 -21.125 -6.274) 22.037 8.480 ( 0.000 21.827 8.562) 23.446 9.133 ( -0.000 -8.948 -0.352) 8.955 9.342 ( -0.000 2.576 -0.454) 2.616 9.370 ( 0.000 1.638 0.710) 1.785 10.141 ( -0.000 -7.413 -2.475) 7.815 10.620 ( -0.000 -16.667 -6.524) 17.898 11.148 ( 0.000 -1.246 2.435) 2.735 12.945 ( -0.000 4.529 -15.659) 16.301 13.350 ( 0.000 0.975 6.384) 6.458 14.283 ( 0.000 0.284 16.208) 16.211 15.702 ( -0.000 -3.898 -1.677) 4.244 16.368 ( 0.000 1.076 1.377) 1.748 16.561 ( -0.000 19.740 -15.445) 25.065 16.913 ( 0.000 5.322 3.022) 6.121 18.505 ( 0.000 -25.118 6.433) 25.929 ======================= Grid point 160 (78/147) ======================= q-point: ( 0.31 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 0.753 -3.942 -1.560) 4.306 3.783 ( -0.647 -5.176 3.338) 6.193 5.511 ( 7.247 20.202 -4.456) 21.920 6.175 ( -1.839 28.713 3.395) 28.972 6.949 ( -25.195 -9.892 -6.443) 27.823 7.425 ( 0.124 -9.391 10.453) 14.053 7.804 ( -8.687 -14.580 -4.753) 17.625 8.009 ( 2.684 -6.746 3.009) 7.859 8.855 ( 5.453 12.779 -4.016) 14.463 8.949 ( 1.541 -4.210 -1.231) 4.649 9.100 ( 5.591 8.392 4.155) 10.907 9.249 ( -10.144 -0.412 0.240) 10.155 9.395 ( 8.472 3.602 -0.957) 9.256 10.248 ( 4.176 -8.295 -5.397) 10.741 10.294 ( 12.410 -0.630 3.099) 12.807 11.205 ( 0.889 4.675 0.326) 4.770 12.761 ( 1.777 -18.030 -11.511) 21.465 13.410 ( 4.551 -4.002 9.420) 11.201 14.301 ( -2.019 4.702 12.115) 13.152 15.468 ( -13.480 -4.248 -1.773) 14.244 16.323 ( -6.738 3.226 0.829) 7.516 17.007 ( 12.374 4.593 -17.920) 22.256 17.166 ( 5.822 12.685 -4.622) 14.703 18.137 ( -0.688 -7.974 14.090) 16.204 ======================= Grid point 161 (79/147) ======================= q-point: (-0.69 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 3.619 -3.523 2.816) 5.783 3.619 ( -2.842 -7.518 5.443) 9.707 5.852 ( -4.448 -1.541 -12.038) 12.925 6.187 ( -12.023 -23.761 -8.938) 28.089 6.408 ( -1.503 4.982 -6.229) 8.117 7.251 ( 2.869 -4.511 8.497) 10.038 7.679 ( 9.705 1.683 7.344) 12.286 7.982 ( 0.258 -1.004 3.647) 3.791 8.630 ( -18.107 -2.586 2.759) 18.498 8.911 ( -13.658 -2.005 -0.970) 13.838 8.961 ( -4.551 -0.291 -0.829) 4.635 9.149 ( -3.394 -2.774 -1.930) 4.789 9.637 ( 7.456 -3.371 -13.588) 15.861 10.372 ( 25.291 -8.266 18.185) 32.228 10.773 ( 15.638 3.322 -10.638) 19.203 11.313 ( 2.046 4.866 4.318) 6.820 12.523 ( 11.172 -15.356 -10.498) 21.699 13.327 ( 8.575 -15.405 16.152) 23.911 14.409 ( -1.751 9.021 4.616) 10.284 15.088 ( -14.745 -3.774 -0.883) 15.246 16.274 ( -4.703 4.710 0.034) 6.657 17.026 ( 8.170 -21.198 -12.619) 25.987 17.547 ( 3.039 14.453 -12.724) 19.494 18.245 ( -2.242 17.480 16.547) 24.174 ======================= Grid point 162 (80/147) ======================= q-point: (-0.69 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( 7.038 1.428 4.330) 8.386 3.377 ( -4.036 -9.244 6.383) 11.936 5.449 ( 2.019 -18.090 -8.403) 20.049 5.636 ( -3.937 -13.489 -2.056) 14.202 6.568 ( 13.519 -7.674 -24.243) 28.799 7.318 ( 7.794 -2.465 6.766) 10.611 7.794 ( -3.955 -2.312 3.824) 5.967 8.048 ( -0.355 7.551 8.359) 11.270 8.401 ( -4.033 6.852 4.105) 8.948 8.616 ( -12.127 -0.655 -0.699) 12.164 8.922 ( -7.704 5.926 -1.548) 9.842 8.970 ( -6.505 0.484 -1.969) 6.814 9.743 ( 8.630 -2.160 -8.136) 12.056 10.418 ( 1.388 -11.250 12.907) 17.178 11.012 ( 24.931 -16.203 -11.758) 31.974 11.497 ( 13.667 -7.392 7.249) 17.146 12.560 ( 10.860 -7.035 -9.508) 16.058 13.230 ( 15.752 -17.867 18.860) 30.382 14.546 ( -3.363 9.078 -0.623) 9.701 14.786 ( -11.396 0.829 2.865) 11.780 16.373 ( 5.640 4.929 -2.393) 7.864 16.678 ( -0.689 -17.938 -6.178) 18.985 17.797 ( -3.464 10.196 -16.965) 20.094 18.510 ( -7.096 15.139 16.261) 23.323 ======================= Grid point 171 (81/147) ======================= q-point: (-0.28 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -0.000 -22.554 -14.592) 26.863 3.169 ( -0.000 -45.279 -32.468) 55.717 3.391 ( -0.000 -5.354 -7.216) 8.986 4.323 ( -0.000 -50.918 -16.564) 53.544 5.442 ( -0.000 5.046 -40.001) 40.318 6.239 ( 0.000 -21.706 4.768) 22.223 6.318 ( 0.000 -25.413 5.204) 25.941 8.374 ( 0.000 10.245 13.311) 16.797 8.522 ( 0.000 11.325 4.201) 12.079 8.684 ( 0.000 0.916 16.933) 16.958 9.112 ( -0.000 -5.382 0.867) 5.451 9.236 ( 0.000 -0.974 0.254) 1.007 9.432 ( 0.000 3.840 5.039) 6.336 10.096 ( 0.000 -12.259 16.213) 20.326 10.474 ( 0.000 -20.514 19.042) 27.990 11.460 ( 0.000 -15.312 7.005) 16.838 11.628 ( -0.000 5.732 -8.688) 10.409 12.367 ( -0.000 -26.076 -1.659) 26.128 15.173 ( -0.000 21.815 -14.265) 26.065 15.763 ( 0.000 1.420 7.535) 7.667 16.057 ( 0.000 10.115 1.095) 10.174 16.528 ( -0.000 2.232 -5.950) 6.355 17.202 ( -0.000 0.513 -14.739) 14.748 19.542 ( 0.000 2.371 13.825) 14.027 ======================= Grid point 172 (82/147) ======================= q-point: (-0.28 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 13.248 -13.248 -27.182) 33.014 2.259 ( 10.765 -10.765 -42.421) 45.070 3.542 ( 5.195 -5.195 -0.473) 7.362 3.683 ( 47.098 -47.098 -30.856) 73.406 5.601 ( -14.671 14.671 -24.916) 32.423 5.790 ( -0.107 0.107 -4.971) 4.973 6.287 ( 25.111 -25.111 6.375) 36.080 8.496 ( -9.904 9.904 18.492) 23.198 8.518 ( -7.026 7.026 10.052) 14.134 8.848 ( 5.690 -5.690 12.188) 14.604 8.989 ( -5.047 5.047 -1.730) 7.344 9.203 ( -0.690 0.690 0.353) 1.037 9.491 ( -2.264 2.264 4.259) 5.328 9.964 ( 17.587 -17.587 19.076) 31.345 10.157 ( 18.612 -18.612 15.776) 30.687 11.280 ( 1.967 -1.967 5.648) 6.296 11.803 ( 2.979 -2.979 -9.994) 10.846 11.999 ( 12.344 -12.344 -3.323) 17.771 15.441 ( -16.679 16.679 -9.496) 25.427 15.723 ( -3.565 3.565 8.910) 10.238 16.289 ( -5.297 5.297 -4.093) 8.537 16.500 ( -3.308 3.308 -5.724) 7.392 17.206 ( 0.927 -0.927 -13.843) 13.905 19.542 ( 5.680 -5.680 16.372) 18.236 ======================= Grid point 176 (83/147) ======================= q-point: (-0.28 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.174 ( 2.810 0.458 -5.053) 5.800 3.847 ( -0.460 -1.508 1.788) 2.384 5.574 ( 23.095 11.908 0.668) 25.993 5.703 ( 19.234 9.438 -7.654) 22.751 6.073 ( 4.382 -11.650 -0.378) 12.453 7.523 ( -3.237 -3.785 5.718) 7.583 7.775 ( -10.725 -1.046 -2.725) 11.115 8.075 ( 5.292 -8.571 2.059) 10.281 8.426 ( 0.727 -12.992 -4.806) 13.871 8.694 ( -13.667 -14.468 0.426) 19.907 8.780 ( -5.122 -10.626 -0.213) 11.798 8.943 ( 2.039 -7.119 1.655) 7.588 9.731 ( -2.412 14.428 9.130) 17.244 10.548 ( 18.947 5.000 -4.349) 20.073 11.212 ( 7.783 8.385 -6.194) 13.009 11.495 ( 1.248 25.982 -10.899) 28.203 12.780 ( -1.922 16.137 18.300) 24.475 14.151 ( 8.256 20.198 5.834) 22.587 14.297 ( 0.941 -4.250 -8.198) 9.282 14.941 ( -4.959 -9.886 6.956) 13.065 16.141 ( -0.577 -4.362 -6.404) 7.770 16.662 ( 7.001 1.462 2.253) 7.499 17.363 ( 11.645 2.347 -5.481) 13.083 18.514 ( -22.955 -7.126 1.926) 24.113 ======================= Grid point 177 (84/147) ======================= q-point: (-0.28 -0.12 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.230 ( 1.821 1.343 -3.996) 4.592 3.715 ( -2.869 -6.404 -4.846) 8.529 5.847 ( -2.745 -0.555 -2.991) 4.098 5.932 ( 1.432 -5.177 -0.804) 5.431 6.365 ( 6.404 22.427 14.084) 27.246 7.495 ( 0.426 2.369 -0.305) 2.427 7.673 ( 2.587 -2.547 2.196) 4.243 7.984 ( -1.400 -11.471 0.238) 11.559 8.062 ( -3.673 -16.398 -0.712) 16.819 8.155 ( 2.785 -16.326 -0.092) 16.563 8.489 ( 2.807 -11.815 -9.907) 15.672 8.671 ( -4.901 -8.458 4.052) 10.582 9.880 ( -3.652 7.016 5.541) 9.658 10.572 ( -0.040 -13.601 2.464) 13.823 11.881 ( 13.434 25.565 -17.267) 33.648 12.112 ( -1.020 26.281 -3.619) 26.549 13.070 ( -9.835 25.120 15.232) 30.980 14.290 ( 2.559 -0.359 -3.006) 3.964 14.478 ( -5.029 7.141 -2.096) 8.982 14.676 ( -3.120 -8.591 1.538) 9.268 16.196 ( 3.860 8.716 0.973) 9.582 16.773 ( 2.725 1.802 5.352) 6.270 17.615 ( 7.471 -5.114 -1.746) 9.220 17.904 ( -8.308 -15.430 -2.915) 17.765 ======================= Grid point 178 (85/147) ======================= q-point: ( 0.72 -0.12 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( -1.786 1.786 -0.522) 2.579 3.587 ( 4.029 -4.029 -9.040) 10.685 5.818 ( -3.539 3.539 0.025) 5.004 5.838 ( -1.953 1.953 -3.318) 4.317 6.670 ( -13.843 13.843 16.849) 25.829 7.478 ( -2.263 2.263 2.463) 4.038 7.719 ( 1.167 -1.167 -3.082) 3.496 7.736 ( 9.863 -9.863 8.489) 16.328 7.992 ( 13.386 -13.386 0.085) 18.931 8.029 ( 14.708 -14.708 -1.335) 20.843 8.395 ( 1.910 -1.910 0.764) 2.807 8.511 ( 1.669 -1.669 -11.043) 11.292 9.932 ( -2.329 2.329 -0.224) 3.301 10.372 ( 6.055 -6.055 3.016) 9.078 12.294 ( -16.492 16.492 0.720) 23.335 12.388 ( -10.456 10.456 -8.232) 16.924 13.280 ( -18.307 18.307 1.676) 25.944 14.342 ( -0.294 0.294 2.907) 2.936 14.417 ( -1.737 1.737 -1.636) 2.951 14.522 ( 3.698 -3.698 -5.692) 7.730 16.427 ( -7.085 7.085 8.161) 12.923 16.884 ( -6.540 6.540 2.654) 9.622 17.309 ( 2.793 -2.793 3.497) 5.275 17.850 ( 19.335 -19.335 -8.306) 28.577 ======================= Grid point 183 (86/147) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 0.000 44.096 -0.000) 44.096 3.177 ( 0.000 6.351 -0.000) 6.351 3.511 ( 0.000 53.274 -0.000) 53.274 4.266 ( -0.000 -0.215 0.000) 0.215 5.221 ( 0.000 70.221 -0.000) 70.221 6.773 ( 0.000 22.376 -0.000) 22.376 7.013 ( 0.000 31.292 -0.000) 31.292 8.297 ( -0.000 -14.026 0.000) 14.026 8.415 ( -0.000 -13.597 0.000) 13.597 9.104 ( 0.000 6.313 -0.000) 6.313 9.235 ( -0.000 -3.757 0.000) 3.757 9.238 ( 0.000 4.187 -0.000) 4.187 9.426 ( -0.000 -10.079 0.000) 10.079 10.500 ( -0.000 -4.648 0.000) 4.648 11.282 ( -0.000 -5.882 0.000) 5.882 11.328 ( -0.000 -12.266 0.000) 12.266 12.158 ( 0.000 29.747 -0.000) 29.747 12.814 ( 0.000 25.415 -0.000) 25.415 14.224 ( -0.000 -2.290 0.000) 2.290 15.919 ( -0.000 -4.643 0.000) 4.643 16.239 ( 0.000 1.493 -0.000) 1.493 16.321 ( -0.000 -0.085 0.000) 0.085 16.811 ( -0.000 -2.591 0.000) 2.591 19.491 ( -0.000 -22.006 0.000) 22.006 ======================= Grid point 184 (87/147) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.107 ( -11.044 8.209 -0.000) 13.761 3.739 ( 6.658 16.443 -0.000) 17.740 4.426 ( 6.203 20.623 -0.000) 21.536 4.591 ( 6.669 41.406 -0.000) 41.940 6.684 ( -28.596 18.026 -0.000) 33.804 6.835 ( 26.683 55.293 -0.000) 61.394 8.050 ( 9.582 1.591 0.000) 9.713 8.077 ( -0.792 -5.107 0.000) 5.168 8.319 ( 21.365 16.708 0.000) 27.122 8.798 ( -16.462 -18.862 0.000) 25.035 8.958 ( -14.605 5.537 -0.000) 15.619 9.241 ( -8.463 0.691 -0.000) 8.492 9.471 ( 10.074 -1.114 0.000) 10.136 10.582 ( 18.627 -11.308 0.000) 21.790 10.902 ( -13.744 -15.586 0.000) 20.781 11.198 ( 1.827 -4.636 0.000) 4.983 12.711 ( -2.064 27.185 -0.000) 27.263 13.313 ( 11.310 12.001 -0.000) 16.490 14.128 ( -2.590 -4.197 0.000) 4.932 15.730 ( -7.955 -6.457 -0.000) 10.245 16.166 ( -8.722 2.745 -0.000) 9.144 16.518 ( 6.893 10.621 -0.000) 12.661 16.856 ( 5.425 2.647 0.000) 6.036 19.029 ( 2.769 -27.408 0.000) 27.547 ======================= Grid point 185 (88/147) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( -5.333 3.436 -0.000) 6.344 3.814 ( -1.983 -4.375 0.000) 4.803 5.308 ( 19.949 29.954 -0.000) 35.989 5.470 ( 3.459 35.866 -0.000) 36.032 6.448 ( -20.951 9.580 -0.000) 23.037 7.610 ( 3.288 -12.057 0.000) 12.498 7.942 ( -3.611 -2.182 -0.000) 4.219 8.125 ( -11.648 -14.822 0.000) 18.851 8.607 ( 18.997 34.053 -0.000) 38.994 8.610 ( -14.296 5.273 -0.000) 15.237 8.977 ( -9.398 -5.130 -0.000) 10.707 9.013 ( -13.301 -2.893 -0.000) 13.612 9.984 ( 39.620 10.945 0.000) 41.104 10.289 ( -16.602 -8.583 -0.000) 18.690 10.693 ( 13.464 -8.838 0.000) 16.105 11.140 ( -2.614 -1.005 -0.000) 2.801 13.134 ( 5.091 12.003 -0.000) 13.038 13.663 ( 20.543 -12.032 0.000) 23.807 14.047 ( -0.540 3.443 -0.000) 3.485 15.373 ( -12.035 -8.435 -0.000) 14.697 16.062 ( -7.542 4.266 -0.000) 8.665 16.944 ( 2.592 21.014 -0.000) 21.174 17.117 ( 5.091 11.713 -0.000) 12.772 18.497 ( 1.600 -30.744 0.000) 30.785 ======================= Grid point 186 (89/147) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( -1.200 1.946 -0.000) 2.286 3.620 ( -5.200 -7.044 0.000) 8.756 5.878 ( -3.444 -0.101 -0.000) 3.445 5.983 ( -5.940 12.281 -0.000) 13.642 6.611 ( 17.697 20.122 -0.000) 26.797 7.372 ( 4.133 -7.126 0.000) 8.238 7.815 ( -1.076 -6.977 0.000) 7.059 7.886 ( -2.030 2.888 -0.000) 3.530 8.360 ( -16.806 -11.493 -0.000) 20.360 8.517 ( -19.785 8.665 -0.000) 21.599 8.575 ( -20.651 -4.668 -0.000) 21.172 9.007 ( -10.673 0.307 -0.000) 10.677 10.169 ( 7.821 -5.727 0.000) 9.694 10.649 ( 7.844 -9.440 0.000) 12.274 10.998 ( 14.349 18.305 -0.000) 23.259 11.291 ( 20.170 9.865 0.000) 22.454 13.392 ( 15.472 -6.310 0.000) 16.709 13.689 ( 21.335 -22.826 0.000) 31.244 14.214 ( 4.073 4.714 -0.000) 6.230 14.958 ( -12.357 -7.989 -0.000) 14.715 16.101 ( 1.199 7.929 -0.000) 8.020 17.387 ( -4.332 23.678 -0.000) 24.071 17.448 ( -3.616 17.372 -0.000) 17.744 17.869 ( -1.227 -31.741 0.000) 31.764 ======================= Grid point 187 (90/147) ======================= q-point: ( 0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 3.862 4.352 -0.000) 5.818 3.356 ( -6.344 -7.105 0.000) 9.525 5.728 ( 1.563 -5.208 0.000) 5.437 5.828 ( -3.985 -8.344 0.000) 9.247 7.356 ( 21.555 5.749 0.000) 22.308 7.469 ( 6.694 0.094 0.000) 6.694 7.703 ( -1.582 -5.309 0.000) 5.540 7.761 ( -12.403 -8.625 -0.000) 15.107 8.068 ( 0.236 15.477 -0.000) 15.479 8.246 ( -14.584 10.838 -0.000) 18.171 8.411 ( -18.460 14.981 -0.000) 23.773 8.635 ( -19.762 -3.658 -0.000) 20.098 10.165 ( 6.820 -4.018 0.000) 7.916 10.372 ( -6.042 -10.478 0.000) 12.095 11.679 ( 16.569 8.895 0.000) 18.806 11.812 ( 17.587 -4.767 0.000) 18.222 13.526 ( 22.856 -17.317 0.000) 28.676 13.635 ( 20.725 -25.354 0.000) 32.747 14.360 ( 1.385 6.656 -0.000) 6.798 14.594 ( -10.547 -4.999 -0.000) 11.672 16.469 ( 16.487 10.919 0.000) 19.775 17.120 ( -10.334 -25.269 0.000) 27.300 17.667 ( -10.921 19.021 -0.000) 21.933 17.697 ( -9.173 13.881 -0.000) 16.638 ======================= Grid point 195 (91/147) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.750 ( -0.000 -10.910 -0.862) 10.944 3.621 ( 0.000 -6.672 3.418) 7.497 5.426 ( -0.000 -6.034 -20.677) 21.539 5.489 ( -0.000 -38.481 -27.491) 47.292 7.015 ( 0.000 -14.937 4.124) 15.496 7.131 ( 0.000 -19.155 16.345) 25.181 7.355 ( -0.000 -34.761 -5.941) 35.265 8.006 ( 0.000 6.427 25.231) 26.037 8.107 ( -0.000 -0.282 -13.802) 13.805 8.500 ( -0.000 -15.419 -9.145) 17.926 9.210 ( 0.000 1.577 1.386) 2.099 9.295 ( -0.000 -2.073 -0.192) 2.082 9.367 ( -0.000 -0.952 -0.186) 0.970 10.000 ( 0.000 -0.010 8.375) 8.375 10.594 ( 0.000 3.252 1.950) 3.792 11.460 ( -0.000 9.414 -5.540) 10.923 12.029 ( 0.000 -20.714 16.722) 26.622 13.169 ( 0.000 -14.778 6.790) 16.264 14.743 ( 0.000 9.324 0.672) 9.348 15.607 ( 0.000 0.101 3.904) 3.905 16.029 ( -0.000 -11.404 -8.043) 13.955 16.500 ( -0.000 3.388 -2.964) 4.502 17.384 ( -0.000 8.921 -17.458) 19.606 18.864 ( 0.000 16.872 11.504) 20.421 ======================= Grid point 196 (92/147) ======================= q-point: (-0.47 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 11.635 -9.556 -6.538) 16.415 3.463 ( -4.560 -7.121 0.245) 8.459 4.564 ( -6.275 -39.657 -25.245) 47.428 5.299 ( 3.817 -9.340 -21.747) 23.974 6.087 ( -17.860 -25.711 7.875) 32.281 6.979 ( 23.436 -29.494 -26.011) 45.779 7.159 ( 24.776 -24.167 15.784) 38.040 7.979 ( -1.118 -1.020 3.828) 4.116 8.300 ( 2.235 -6.481 4.853) 8.399 8.403 ( 4.134 10.841 3.547) 12.132 9.006 ( -11.563 -0.769 0.843) 11.619 9.207 ( -5.436 -0.948 0.308) 5.526 9.453 ( 5.698 -1.276 0.239) 5.844 10.098 ( 13.500 -5.143 15.540) 21.218 10.486 ( -3.977 -7.828 3.327) 9.390 11.444 ( -6.508 -8.568 7.609) 13.178 11.902 ( 15.856 -3.092 0.878) 16.179 12.818 ( 0.894 -20.418 5.335) 21.123 14.932 ( -4.784 13.470 -3.287) 14.667 15.424 ( -12.912 3.537 4.706) 14.190 16.106 ( 10.164 -0.514 -4.215) 11.015 16.508 ( -5.204 2.709 -3.369) 6.765 17.538 ( 1.970 3.924 -19.650) 20.134 19.155 ( 1.396 9.915 14.882) 17.936 ======================= Grid point 197 (93/147) ======================= q-point: (-0.47 -0.13 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 12.461 -12.461 -6.373) 18.739 3.167 ( 1.306 -1.306 -14.369) 14.487 4.085 ( 17.199 -17.199 -15.034) 28.594 5.236 ( 5.513 -5.513 -21.476) 22.847 5.621 ( 8.924 -8.924 8.345) 15.130 6.947 ( 31.231 -31.231 -36.598) 57.360 7.153 ( 21.772 -21.772 20.120) 36.781 7.997 ( 3.752 -3.752 3.631) 6.430 8.170 ( -2.479 2.479 2.788) 4.479 8.647 ( -2.497 2.497 11.461) 11.993 8.847 ( -5.402 5.402 -3.929) 8.591 9.130 ( -2.585 2.585 0.412) 3.679 9.497 ( 3.514 -3.514 0.907) 5.052 10.214 ( 15.165 -15.165 21.796) 30.578 10.327 ( 2.673 -2.673 2.660) 4.623 11.232 ( 3.569 -3.569 8.984) 10.305 12.147 ( 4.955 -4.955 -6.438) 9.515 12.528 ( 14.947 -14.947 6.395) 22.084 15.033 ( -12.249 12.249 -6.440) 18.481 15.328 ( -7.385 7.385 8.143) 13.243 16.238 ( -0.629 0.629 -3.578) 3.687 16.451 ( -2.787 2.787 -3.338) 5.165 17.599 ( 0.595 -0.595 -20.152) 20.169 19.274 ( -1.936 1.936 16.692) 16.915 ======================= Grid point 203 (94/147) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( -1.859 1.859 8.489) 8.886 3.830 ( 0.875 -0.875 -4.566) 4.731 5.392 ( -16.256 16.256 4.292) 23.386 5.613 ( -21.773 21.773 -2.557) 30.897 5.937 ( -1.265 1.265 8.330) 8.520 7.492 ( 4.460 -4.460 -3.816) 7.372 7.871 ( 2.325 -2.325 -5.073) 6.046 7.936 ( 8.588 -8.588 5.608) 13.378 8.262 ( 4.497 -4.497 6.185) 8.871 8.704 ( 14.188 -14.188 -1.824) 20.147 8.790 ( 10.970 -10.970 -0.255) 15.516 8.804 ( 3.850 -3.850 -5.904) 8.032 10.058 ( -4.286 4.286 -16.763) 17.825 10.216 ( -14.838 14.838 12.436) 24.392 11.212 ( -7.128 7.128 10.848) 14.808 11.752 ( -15.731 15.731 10.750) 24.708 13.011 ( -15.202 15.202 -18.567) 28.407 14.242 ( 1.465 -1.465 8.918) 9.156 14.260 ( -15.250 15.250 -13.493) 25.440 14.898 ( 7.565 -7.565 -8.544) 13.691 16.115 ( 1.069 -1.069 10.496) 10.604 16.592 ( -6.451 6.451 -1.699) 9.281 17.241 ( 0.298 -0.298 9.049) 9.059 18.695 ( 16.353 -16.353 -4.218) 23.508 ======================= Grid point 219 (95/147) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( -0.000 -4.796 -3.728) 6.074 3.788 ( 0.000 -4.752 2.863) 5.548 5.439 ( 0.000 20.616 -2.244) 20.738 6.189 ( 0.000 30.198 4.943) 30.600 7.305 ( -0.000 -11.746 -10.642) 15.849 7.379 ( 0.000 -12.000 8.239) 14.556 7.923 ( -0.000 0.523 -1.907) 1.977 8.027 ( 0.000 -21.305 6.114) 22.165 8.571 ( -0.000 2.576 -6.095) 6.617 8.945 ( 0.000 11.643 2.808) 11.976 9.029 ( 0.000 8.576 3.235) 9.165 9.354 ( -0.000 -0.435 -0.142) 0.458 9.403 ( 0.000 0.588 0.072) 0.593 10.092 ( -0.000 5.280 -3.168) 6.158 10.287 ( -0.000 -15.361 -3.589) 15.775 11.188 ( 0.000 5.284 -0.119) 5.286 12.743 ( -0.000 -21.138 -6.696) 22.173 13.375 ( 0.000 -0.659 5.442) 5.482 14.324 ( 0.000 3.969 13.781) 14.342 15.630 ( -0.000 -3.224 -0.025) 3.224 16.404 ( 0.000 2.550 0.025) 2.550 16.830 ( -0.000 0.717 -16.299) 16.314 17.117 ( -0.000 16.212 -7.632) 17.919 18.142 ( 0.000 -7.175 13.944) 15.681 ======================= Grid point 220 (96/147) ======================= q-point: (-0.65 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 2.502 -6.159 -0.858) 6.703 3.658 ( -1.147 -6.959 4.539) 8.387 5.815 ( 4.795 9.814 -13.904) 17.681 6.454 ( -11.866 -18.094 -19.945) 29.428 6.651 ( -18.930 -3.678 5.815) 20.142 7.293 ( -6.112 -5.288 19.371) 20.989 7.459 ( 9.326 -14.643 4.444) 17.921 7.949 ( 3.759 -1.665 3.343) 5.299 8.749 ( 20.967 -12.888 -8.215) 25.946 8.965 ( -14.353 0.744 0.089) 14.372 9.073 ( 1.865 -10.848 -0.236) 11.010 9.244 ( -7.670 -0.649 0.363) 7.706 9.474 ( 7.457 2.973 -3.444) 8.735 10.047 ( 6.008 -8.124 4.643) 11.120 10.501 ( 10.021 13.673 -4.921) 17.652 11.333 ( -1.355 6.983 -0.032) 7.113 12.317 ( 8.247 -23.865 1.280) 25.282 13.262 ( -0.262 -10.562 8.547) 13.590 14.440 ( -1.186 9.172 7.031) 11.618 15.394 ( -14.841 -3.070 -0.218) 15.157 16.393 ( -6.027 3.736 -0.790) 7.135 16.781 ( 14.335 -20.092 -10.769) 26.928 17.493 ( 2.269 16.893 -16.253) 23.552 18.260 ( 0.192 15.437 16.903) 22.893 ======================= Grid point 221 (97/147) ======================= q-point: (-0.65 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( 7.069 -2.391 1.538) 7.619 3.464 ( -3.918 -7.878 4.901) 10.071 5.538 ( -10.845 -29.457 -14.968) 34.776 5.786 ( -9.789 -13.559 -7.722) 18.420 6.335 ( 7.456 -10.482 -10.982) 16.913 7.170 ( 6.719 -5.196 11.512) 14.306 7.712 ( 11.032 1.873 10.911) 15.629 8.069 ( 1.297 7.906 2.008) 8.260 8.558 ( -10.806 -6.572 1.746) 12.768 8.797 ( 1.022 -12.703 -4.175) 13.410 8.879 ( 4.378 -3.947 -6.453) 8.740 9.089 ( -5.570 -1.615 -1.023) 5.889 9.602 ( 4.971 -0.942 -7.199) 8.799 10.209 ( 18.363 -7.867 18.581) 27.283 10.711 ( 4.988 -8.410 -16.456) 19.142 11.333 ( 1.752 -4.039 9.488) 10.460 12.294 ( 16.816 -6.795 -2.094) 18.257 13.025 ( 4.072 -14.747 11.915) 19.391 14.612 ( -3.002 11.259 1.904) 11.807 15.046 ( -14.591 -0.191 0.986) 14.626 16.359 ( -3.291 3.212 -1.774) 4.929 16.616 ( 6.936 -16.619 -5.899) 18.950 17.820 ( 0.802 11.543 -19.025) 22.267 18.589 ( -1.259 15.303 17.180) 23.042 ======================= Grid point 222 (98/147) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 5.878 -5.878 3.879) 9.174 3.215 ( -0.460 0.460 2.661) 2.739 5.101 ( 14.319 -14.319 -13.871) 24.546 5.465 ( 3.538 -3.538 1.195) 5.144 6.345 ( 13.562 -13.562 -23.365) 30.228 7.204 ( 8.516 -8.516 16.089) 20.097 7.831 ( -3.362 3.362 -2.792) 5.514 8.134 ( -2.035 2.035 11.462) 11.818 8.539 ( 1.029 -1.029 -0.926) 1.725 8.540 ( 1.653 -1.653 -1.576) 2.819 8.898 ( 6.003 -6.003 -8.111) 11.741 9.013 ( -2.895 2.895 -0.610) 4.139 9.677 ( 5.167 -5.167 -5.247) 8.996 10.236 ( 7.220 -7.220 16.402) 19.320 10.683 ( 14.321 -14.321 -13.223) 24.188 11.295 ( 10.353 -10.353 9.989) 17.724 12.449 ( 5.557 -5.557 -6.577) 10.248 12.901 ( 14.675 -14.675 15.067) 25.646 14.723 ( -8.120 8.120 -3.376) 11.969 14.869 ( -7.766 7.766 5.782) 12.412 16.395 ( 4.190 -4.190 -4.278) 7.308 16.470 ( 1.366 -1.366 -2.270) 2.981 17.947 ( -4.589 4.589 -20.077) 21.099 18.738 ( -7.688 7.688 17.759) 20.823 ======================= Grid point 231 (99/147) ======================= q-point: (-0.24 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -0.000 1.559 -38.181) 38.213 2.368 ( -0.000 -32.518 -41.840) 52.991 3.008 ( -0.000 -44.964 -35.801) 57.476 3.522 ( -0.000 -12.421 -2.370) 12.645 5.825 ( -0.000 22.720 -20.268) 30.447 5.882 ( 0.000 -13.191 5.491) 14.288 5.915 ( -0.000 -9.304 -1.722) 9.462 8.595 ( 0.000 10.402 17.594) 20.439 8.686 ( 0.000 -0.269 13.528) 13.531 8.692 ( 0.000 4.677 10.796) 11.765 9.076 ( 0.000 3.779 0.090) 3.780 9.219 ( 0.000 -0.635 0.242) 0.679 9.501 ( 0.000 2.690 8.268) 8.695 9.751 ( 0.000 -20.973 14.305) 25.387 9.928 ( 0.000 -31.444 10.781) 33.241 11.269 ( 0.000 -4.821 6.597) 8.171 11.716 ( -0.000 3.024 -9.064) 9.555 11.923 ( -0.000 -16.941 -6.687) 18.213 15.606 ( 0.000 18.320 -0.905) 18.342 15.786 ( 0.000 0.790 8.175) 8.214 16.330 ( -0.000 17.165 -7.605) 18.774 16.563 ( -0.000 1.277 -6.419) 6.545 17.194 ( -0.000 -0.921 -13.078) 13.110 19.454 ( 0.000 -10.235 15.545) 18.612 ======================= Grid point 236 (100/147) ======================= q-point: (-0.24 -0.16 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( 2.879 0.732 -6.820) 7.438 3.782 ( -3.448 -4.977 -0.141) 6.056 5.705 ( 13.918 5.282 -1.439) 14.956 5.920 ( 2.446 -4.026 1.227) 4.869 6.093 ( 18.121 23.808 0.551) 29.925 7.456 ( 1.168 -2.638 0.843) 3.005 7.748 ( -8.550 -3.042 -3.041) 9.571 7.891 ( 4.193 -8.128 3.417) 9.763 8.200 ( -5.319 -9.736 -3.841) 11.740 8.376 ( -16.625 -16.404 0.339) 23.358 8.525 ( -9.526 -16.089 -3.504) 19.023 8.749 ( -2.938 -7.371 5.249) 9.514 9.988 ( -6.313 8.654 11.564) 15.763 10.504 ( 8.352 -7.776 1.042) 11.459 11.498 ( 20.548 21.290 -22.548) 37.201 12.020 ( 10.025 24.185 -8.572) 27.548 13.184 ( 0.848 22.070 21.377) 30.738 14.247 ( 1.541 -0.672 -6.526) 6.739 14.468 ( 5.657 9.056 7.876) 13.269 14.765 ( -5.679 -7.996 6.054) 11.526 16.130 ( 2.410 4.685 -6.181) 8.122 16.715 ( 4.244 4.641 0.765) 6.335 17.325 ( 11.068 -5.566 -6.340) 13.916 18.304 ( -22.203 -14.032 2.895) 26.425 ======================= Grid point 237 (101/147) ======================= q-point: (-0.24 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 2.369 4.190 -4.276) 6.438 3.563 ( -2.534 -8.456 -4.783) 10.040 5.853 ( -0.676 0.788 -1.511) 1.834 5.870 ( -0.006 -1.232 -0.633) 1.385 6.827 ( 2.021 22.871 11.108) 25.506 7.507 ( 1.641 -7.517 3.066) 8.283 7.564 ( 3.176 -0.415 0.644) 3.267 7.763 ( -0.557 -9.326 0.582) 9.360 7.803 ( -2.088 -10.926 0.327) 11.129 7.861 ( 0.003 -12.813 0.002) 12.813 8.357 ( 3.394 0.037 -6.185) 7.055 8.548 ( -4.678 -5.413 -1.679) 7.348 9.985 ( -3.576 4.627 4.748) 7.533 10.303 ( 0.822 -12.394 3.078) 12.797 12.342 ( 10.999 19.552 -18.126) 28.841 12.521 ( -1.810 13.347 -6.225) 14.838 13.581 ( -9.406 25.269 14.587) 30.656 14.314 ( 2.385 2.330 -1.212) 3.548 14.420 ( -0.569 -11.887 4.382) 12.682 14.523 ( -3.076 -6.624 0.186) 7.306 16.512 ( 1.771 21.296 1.559) 21.426 16.870 ( 2.516 8.089 1.530) 8.608 17.408 ( 11.441 -14.645 -3.540) 18.919 17.563 ( -12.493 -18.278 -0.859) 22.156 ======================= Grid point 243 (102/147) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.242 ( 0.000 0.910 -0.000) 0.910 3.661 ( 0.000 22.877 -0.000) 22.877 4.374 ( 0.000 15.461 -0.000) 15.461 4.514 ( 0.000 47.451 -0.000) 47.451 6.553 ( 0.000 60.480 -0.000) 60.480 7.176 ( 0.000 17.144 -0.000) 17.144 7.621 ( 0.000 27.789 -0.000) 27.789 8.085 ( -0.000 -5.971 0.000) 5.971 8.217 ( -0.000 -4.826 0.000) 4.826 8.980 ( -0.000 -19.599 0.000) 19.599 9.236 ( 0.000 6.669 -0.000) 6.669 9.259 ( -0.000 -2.530 0.000) 2.530 9.350 ( 0.000 0.056 -0.000) 0.056 10.351 ( -0.000 -9.412 0.000) 9.412 11.041 ( -0.000 -16.217 0.000) 16.217 11.173 ( -0.000 -4.623 0.000) 4.623 12.746 ( 0.000 27.217 -0.000) 27.217 13.202 ( 0.000 12.135 -0.000) 12.135 14.155 ( -0.000 -4.716 0.000) 4.716 15.820 ( -0.000 -5.140 0.000) 5.140 16.327 ( 0.000 0.739 -0.000) 0.739 16.375 ( 0.000 13.135 -0.000) 13.135 16.789 ( 0.000 1.075 -0.000) 1.075 18.995 ( -0.000 -27.535 0.000) 27.535 ======================= Grid point 244 (103/147) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.170 ( -4.609 -0.600 -0.000) 4.648 3.831 ( 0.041 -2.237 0.000) 2.238 4.997 ( 10.702 31.216 -0.000) 33.000 5.415 ( 2.048 39.826 -0.000) 39.879 6.971 ( -29.934 9.902 -0.000) 31.529 7.467 ( 8.893 2.901 0.000) 9.354 7.988 ( -0.417 -3.361 0.000) 3.387 8.327 ( 6.681 30.325 -0.000) 31.053 8.383 ( -10.856 -19.515 0.000) 22.332 8.699 ( 15.297 16.120 -0.000) 22.223 9.057 ( -3.146 3.306 -0.000) 4.564 9.250 ( -9.720 0.177 -0.000) 9.721 9.417 ( 10.834 -3.169 0.000) 11.288 10.363 ( 16.798 -9.458 0.000) 19.277 10.584 ( -11.059 -16.034 0.000) 19.478 11.145 ( 1.450 -0.146 0.000) 1.458 13.133 ( -2.955 14.262 -0.000) 14.565 13.343 ( 10.883 -10.491 0.000) 15.116 14.070 ( -1.135 0.463 -0.000) 1.226 15.602 ( -10.193 -6.325 -0.000) 11.996 16.236 ( -9.079 3.844 -0.000) 9.859 16.848 ( 6.348 22.132 -0.000) 23.025 16.972 ( 8.259 8.919 -0.000) 12.156 18.448 ( 2.503 -30.033 0.000) 30.137 ======================= Grid point 245 (104/147) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -1.833 -1.734 -0.000) 2.523 3.702 ( -2.961 -6.629 0.000) 7.261 5.802 ( 11.689 18.452 -0.000) 21.843 6.093 ( -4.318 23.920 -0.000) 24.306 6.570 ( -14.812 2.270 -0.000) 14.985 7.303 ( 2.317 -16.345 0.000) 16.509 7.841 ( -1.789 -13.635 0.000) 13.752 7.918 ( -1.230 -0.337 -0.000) 1.275 8.670 ( -14.107 -1.800 -0.000) 14.221 8.902 ( -17.413 1.546 -0.000) 17.482 8.959 ( -17.111 -2.422 -0.000) 17.282 9.083 ( 2.978 12.630 -0.000) 12.977 10.097 ( 39.792 -0.024 0.000) 39.792 10.127 ( -4.345 -9.154 0.000) 10.133 10.674 ( 18.641 8.115 0.000) 20.331 11.179 ( -1.950 4.342 -0.000) 4.760 13.225 ( 1.636 -2.169 0.000) 2.717 13.252 ( 20.542 -26.613 0.000) 33.619 14.171 ( 0.875 8.104 -0.000) 8.151 15.217 ( -13.630 -7.077 -0.000) 15.357 16.163 ( -6.462 5.556 -0.000) 8.522 17.392 ( 9.318 12.456 -0.000) 15.555 17.412 ( 1.638 24.648 -0.000) 24.702 17.889 ( -1.506 -26.972 0.000) 27.014 ======================= Grid point 246 (105/147) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( 2.799 0.391 0.000) 2.826 3.472 ( -5.246 -7.838 0.000) 9.432 5.777 ( -7.186 -9.091 0.000) 11.588 5.969 ( -10.364 -12.162 0.000) 15.979 6.899 ( 22.567 7.604 0.000) 23.814 7.317 ( 8.612 -0.851 0.000) 8.654 7.693 ( 3.027 -4.258 0.000) 5.224 7.931 ( -2.718 0.542 -0.000) 2.771 8.222 ( -16.529 1.780 -0.000) 16.624 8.571 ( -17.662 3.265 -0.000) 17.962 8.753 ( -15.019 11.890 -0.000) 19.156 8.988 ( -14.709 -1.247 -0.000) 14.762 10.018 ( 7.066 -7.034 0.000) 9.970 10.426 ( 5.330 -12.636 0.000) 13.715 11.316 ( 19.936 9.611 0.000) 22.131 11.391 ( 18.909 -0.399 0.000) 18.913 13.179 ( 10.889 -13.322 0.000) 17.206 13.187 ( 24.205 -25.005 0.000) 34.801 14.351 ( -0.169 8.541 -0.000) 8.543 14.825 ( -12.637 -5.173 -0.000) 13.655 16.261 ( 4.314 7.886 -0.000) 8.989 17.247 ( -1.439 -29.311 0.000) 29.347 17.817 ( -3.751 18.304 -0.000) 18.685 17.833 ( -5.325 20.256 -0.000) 20.944 ======================= Grid point 247 (106/147) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( -3.883 -6.489 0.000) 7.562 3.215 ( 6.489 3.883 0.000) 7.562 5.637 ( 3.383 -8.398 0.000) 9.054 5.637 ( 8.398 -3.383 0.000) 9.054 7.322 ( 10.004 -12.598 0.000) 16.088 7.322 ( 12.598 -10.004 0.000) 16.088 7.721 ( -6.214 4.275 0.000) 7.542 7.721 ( -4.275 6.214 0.000) 7.542 8.368 ( -13.749 0.101 -0.000) 13.750 8.368 ( -0.101 13.749 -0.000) 13.750 8.725 ( -15.001 12.911 -0.000) 19.792 8.725 ( -12.911 15.001 -0.000) 19.792 10.149 ( 2.494 -7.562 0.000) 7.963 10.149 ( 7.562 -2.494 0.000) 7.963 11.627 ( 13.410 -13.410 0.000) 18.965 11.627 ( 13.410 -13.410 0.000) 18.965 13.170 ( 18.703 -18.735 0.000) 26.473 13.170 ( 18.735 -18.703 0.000) 26.473 14.533 ( -9.632 -0.469 -0.000) 9.643 14.533 ( 0.469 9.632 -0.000) 9.643 16.657 ( -7.343 -19.038 0.000) 20.405 16.657 ( 19.038 7.343 0.000) 20.405 17.978 ( -12.286 12.274 0.000) 17.366 17.978 ( -12.274 12.286 0.000) 17.366 ======================= Grid point 256 (107/147) ======================= q-point: (-0.43 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -0.000 -11.378 -9.275) 14.679 3.508 ( 0.000 -4.417 2.106) 4.894 4.678 ( -0.000 -42.003 -31.159) 52.299 5.224 ( -0.000 -16.477 -16.551) 23.355 6.501 ( -0.000 -35.682 -6.059) 36.192 6.598 ( 0.000 -24.587 6.359) 25.396 6.797 ( -0.000 -23.818 -10.111) 25.876 8.079 ( 0.000 -1.381 1.278) 1.882 8.166 ( 0.000 7.933 23.839) 25.125 8.390 ( -0.000 2.151 -4.963) 5.409 9.181 ( 0.000 -4.065 2.342) 4.691 9.258 ( -0.000 -1.625 -0.040) 1.626 9.356 ( 0.000 -0.075 0.490) 0.496 9.958 ( 0.000 -4.840 12.943) 13.818 10.526 ( 0.000 -9.604 4.686) 10.686 11.603 ( 0.000 -20.971 16.182) 26.488 11.642 ( -0.000 8.506 -6.583) 10.756 12.816 ( 0.000 -20.380 3.989) 20.767 14.979 ( 0.000 14.087 -1.378) 14.154 15.614 ( 0.000 0.570 5.121) 5.153 15.944 ( -0.000 3.297 -6.504) 7.292 16.569 ( -0.000 3.436 -3.805) 5.127 17.515 ( -0.000 4.023 -19.515) 19.926 19.135 ( 0.000 9.557 14.957) 17.750 ======================= Grid point 257 (108/147) ======================= q-point: (-0.43 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 13.562 -3.573 -18.344) 23.091 3.298 ( -11.409 -11.187 -12.669) 20.392 3.872 ( 4.609 -26.616 -19.612) 33.381 4.946 ( 21.565 -29.667 -16.945) 40.402 5.674 ( -13.030 -12.148 7.147) 19.194 6.473 ( 16.153 -16.614 -37.681) 44.235 6.643 ( 26.096 -27.295 12.202) 39.685 8.018 ( -4.935 4.288 10.980) 12.778 8.256 ( -4.275 1.331 7.376) 8.629 8.574 ( 7.752 4.609 11.954) 14.975 8.987 ( -7.370 -0.384 -0.551) 7.401 9.193 ( -3.375 -0.347 0.315) 3.408 9.427 ( 3.894 -0.827 1.147) 4.143 9.916 ( 12.231 -12.902 17.154) 24.705 10.271 ( 2.680 -13.286 4.749) 14.362 11.219 ( -1.413 -10.327 12.348) 16.159 11.937 ( 12.694 3.724 -5.666) 14.391 12.396 ( 0.929 -20.747 0.343) 20.770 15.225 ( -5.972 15.185 -1.697) 16.405 15.500 ( -9.680 3.446 6.040) 11.919 16.205 ( 4.154 9.782 -5.643) 12.033 16.552 ( -6.451 1.724 -3.636) 7.604 17.569 ( 1.901 -0.535 -19.750) 19.848 19.258 ( 2.477 0.461 17.761) 17.939 ======================= Grid point 280 (109/147) ======================= q-point: (-0.61 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.959 ( -0.000 -7.077 -2.726) 7.583 3.669 ( 0.000 -6.766 4.250) 7.990 5.760 ( -0.000 10.774 -12.092) 16.195 6.560 ( -0.000 -3.571 -17.639) 17.997 7.031 ( -0.000 -5.252 -0.674) 5.295 7.101 ( 0.000 -15.377 12.797) 20.006 7.627 ( 0.000 -18.235 19.535) 26.723 7.808 ( -0.000 -14.541 2.032) 14.683 8.444 ( -0.000 -6.037 -9.227) 11.027 9.016 ( -0.000 -10.738 -0.131) 10.739 9.138 ( -0.000 5.450 -2.002) 5.806 9.334 ( -0.000 -1.530 -0.018) 1.531 9.394 ( -0.000 -1.135 -0.105) 1.140 10.006 ( -0.000 -9.908 -1.923) 10.092 10.403 ( 0.000 18.158 -2.199) 18.290 11.343 ( -0.000 9.680 -2.051) 9.895 12.232 ( 0.000 -28.183 6.248) 28.867 13.273 ( 0.000 -9.220 5.723) 10.852 14.452 ( 0.000 9.006 8.061) 12.087 15.576 ( 0.000 -2.148 1.252) 2.486 16.467 ( -0.000 3.678 -0.948) 3.799 16.593 ( -0.000 -19.574 -12.212) 23.071 17.467 ( -0.000 17.148 -16.748) 23.970 18.255 ( 0.000 14.564 16.865) 22.283 ======================= Grid point 281 (110/147) ======================= q-point: (-0.61 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.867 ( 4.377 -5.105 -2.929) 7.335 3.519 ( -1.632 -6.695 4.745) 8.367 5.804 ( -9.560 -31.006 -20.127) 38.182 5.914 ( -5.445 -7.672 -23.517) 25.329 6.431 ( -17.866 -22.547 8.356) 29.956 7.057 ( 4.962 -14.435 17.416) 23.159 7.445 ( 12.853 5.272 8.729) 16.407 7.889 ( 18.634 -4.877 6.970) 20.484 8.512 ( 11.590 -8.950 -12.419) 19.200 8.713 ( 1.926 -20.838 -6.508) 21.915 8.988 ( -11.943 0.024 1.819) 12.081 9.223 ( -6.802 -1.217 0.358) 6.920 9.500 ( 6.671 -0.536 -3.953) 7.773 9.923 ( 8.179 -5.242 10.724) 14.470 10.661 ( 1.461 0.529 -9.468) 9.594 11.401 ( -7.271 -3.347 7.254) 10.802 11.935 ( 17.489 -10.623 5.686) 21.238 13.020 ( -1.701 -13.324 6.327) 14.848 14.657 ( -1.511 12.433 3.636) 13.041 15.352 ( -15.155 -0.923 0.784) 15.204 16.381 ( 9.037 -12.528 -7.546) 17.192 16.494 ( -2.452 1.387 -1.217) 3.068 17.786 ( 1.975 11.959 -19.987) 23.376 18.583 ( 1.169 14.872 17.644) 23.106 ======================= Grid point 282 (111/147) ======================= q-point: (-0.61 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( 9.682 0.619 -2.592) 10.042 3.318 ( -5.833 -6.181 3.391) 9.150 4.945 ( 0.479 -27.673 -19.797) 34.029 5.519 ( -9.440 -12.418 3.547) 15.997 6.063 ( 14.200 -15.837 -18.890) 28.448 7.003 ( 11.612 -11.702 21.826) 27.352 7.770 ( 11.484 2.020 -4.644) 12.551 8.151 ( 7.508 -4.096 1.518) 8.687 8.334 ( 5.457 -14.443 -1.566) 15.519 8.492 ( 7.637 -11.745 -3.878) 14.537 8.869 ( -3.675 2.351 -5.524) 7.039 9.085 ( -5.048 0.786 0.707) 5.158 9.566 ( 5.138 -3.036 -3.050) 6.702 10.039 ( 13.283 -9.774 19.089) 25.226 10.527 ( 1.416 -8.485 -12.669) 15.313 11.164 ( 2.302 -10.957 13.597) 17.614 12.245 ( 15.676 0.870 -2.235) 15.859 12.722 ( 2.542 -16.246 7.392) 18.029 14.853 ( -4.990 12.830 -0.225) 13.768 15.086 ( -13.260 3.985 3.068) 14.182 16.344 ( 2.442 -3.362 -5.456) 6.858 16.465 ( -1.365 0.204 -0.733) 1.563 17.985 ( 0.350 5.008 -21.398) 21.979 18.821 ( -1.143 7.822 18.930) 20.514 ======================= Grid point 292 (112/147) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -0.000 -0.000 -48.463) 48.463 2.014 ( -0.000 -0.000 -48.463) 48.463 2.190 ( -0.000 -0.000 -43.660) 43.660 3.451 ( -0.000 -0.000 -0.590) 0.590 5.746 ( 0.000 0.000 5.747) 5.747 5.746 ( 0.000 0.000 5.747) 5.747 6.236 ( -0.000 -0.000 -10.054) 10.054 8.682 ( 0.000 0.000 12.432) 12.432 8.682 ( 0.000 0.000 12.432) 12.432 8.756 ( 0.000 0.000 20.011) 20.011 9.212 ( 0.000 0.000 0.207) 0.207 9.212 ( 0.000 0.000 0.207) 0.207 9.412 ( -0.000 -0.000 -4.058) 4.058 9.529 ( 0.000 0.000 9.314) 9.314 9.529 ( 0.000 0.000 9.314) 9.314 11.228 ( 0.000 0.000 7.167) 7.167 11.746 ( -0.000 -0.000 -9.177) 9.177 11.746 ( -0.000 -0.000 -9.177) 9.177 15.794 ( 0.000 0.000 8.379) 8.379 15.794 ( 0.000 0.000 8.379) 8.379 16.576 ( -0.000 -0.000 -6.566) 6.566 16.576 ( -0.000 -0.000 -6.566) 6.566 17.182 ( -0.000 -0.000 -12.157) 12.157 19.294 ( 0.000 0.000 10.917) 10.917 ======================= Grid point 297 (113/147) ======================= q-point: (-0.20 -0.20 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( 3.076 3.076 -6.851) 8.115 3.663 ( -6.367 -6.367 -1.802) 9.183 5.807 ( 4.509 4.509 -0.907) 6.440 5.878 ( -0.812 -0.812 -0.615) 1.302 6.560 ( 21.280 21.280 7.289) 30.964 7.448 ( 2.513 2.513 -0.513) 3.591 7.630 ( -7.811 -7.811 -1.978) 11.222 7.778 ( -2.910 -2.910 2.689) 4.917 7.987 ( -13.012 -13.012 -0.541) 18.410 8.057 ( -14.946 -14.946 1.487) 21.189 8.315 ( -1.780 -1.780 -7.410) 7.826 8.643 ( -4.527 -4.527 2.642) 6.926 10.053 ( -1.546 -1.546 11.101) 11.314 10.348 ( -5.732 -5.732 1.528) 8.249 11.972 ( 23.721 23.721 -25.161) 41.933 12.404 ( 13.348 13.348 -7.208) 20.206 13.552 ( 12.222 12.222 21.700) 27.742 14.266 ( 2.301 2.301 -4.418) 5.487 14.487 ( -4.836 -4.836 6.571) 9.485 14.622 ( -6.318 -6.318 4.022) 9.798 16.326 ( 12.924 12.924 -2.348) 18.428 16.843 ( 5.685 5.685 -1.300) 8.145 17.214 ( -1.150 -1.150 -5.804) 6.028 17.961 ( -20.103 -20.103 2.840) 28.572 ======================= Grid point 298 (114/147) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( -5.903 -5.903 -4.524) 9.495 3.400 ( 5.903 5.903 -4.524) 9.495 5.863 ( -0.003 -0.003 -0.841) 0.841 5.863 ( 0.003 0.003 -0.841) 0.841 7.239 ( -11.211 -11.211 7.491) 17.536 7.239 ( 11.211 11.211 7.491) 17.536 7.647 ( -4.911 -4.911 -0.291) 6.951 7.647 ( 4.911 4.911 -0.291) 6.951 7.676 ( -2.188 -2.188 0.646) 3.161 7.676 ( 2.188 2.188 0.646) 3.161 8.435 ( -5.319 -5.319 -4.225) 8.627 8.435 ( 5.319 5.319 -4.225) 8.627 10.101 ( -4.163 -4.163 3.894) 7.058 10.101 ( 4.163 4.163 3.894) 7.058 12.602 ( -5.261 -5.261 -13.197) 15.149 12.602 ( 5.261 5.261 -13.197) 15.149 14.056 ( -12.521 -12.521 11.006) 20.850 14.056 ( 12.521 12.521 11.006) 20.850 14.403 ( -4.406 -4.406 -0.165) 6.233 14.403 ( 4.406 4.406 -0.165) 6.233 16.925 ( -7.270 -7.270 0.620) 10.300 16.925 ( 7.270 7.270 0.620) 10.300 17.236 ( -9.073 -9.073 -2.136) 13.007 17.236 ( 9.073 9.073 -2.136) 13.007 ======================= Grid point 305 (115/147) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -0.000 -2.961 0.000) 2.961 3.827 ( -0.000 -0.869 0.000) 0.869 4.891 ( 0.000 30.837 -0.000) 30.837 5.393 ( 0.000 40.828 -0.000) 40.828 7.361 ( 0.000 12.540 -0.000) 12.540 7.422 ( 0.000 6.981 -0.000) 6.981 7.938 ( 0.000 3.217 -0.000) 3.217 8.258 ( 0.000 29.582 -0.000) 29.582 8.365 ( 0.000 19.142 -0.000) 19.142 8.521 ( -0.000 -26.190 0.000) 26.190 9.137 ( -0.000 -9.163 0.000) 9.163 9.351 ( 0.000 4.425 -0.000) 4.425 9.358 ( 0.000 0.308 -0.000) 0.308 10.163 ( -0.000 -8.216 0.000) 8.216 10.697 ( -0.000 -17.994 0.000) 17.994 11.122 ( 0.000 0.116 -0.000) 0.116 13.174 ( 0.000 14.695 -0.000) 14.695 13.236 ( -0.000 -10.110 0.000) 10.110 14.082 ( -0.000 -0.485 0.000) 0.485 15.719 ( -0.000 -4.892 0.000) 4.892 16.353 ( 0.000 1.919 -0.000) 1.919 16.759 ( 0.000 24.412 -0.000) 24.412 16.870 ( 0.000 6.767 -0.000) 6.767 18.421 ( -0.000 -29.091 0.000) 29.091 ======================= Grid point 306 (116/147) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.112 ( -1.578 -4.779 0.000) 5.033 3.740 ( -1.061 -6.092 0.000) 6.183 5.565 ( 9.519 25.044 -0.000) 26.792 6.138 ( -0.412 32.121 -0.000) 32.123 7.041 ( -28.392 -3.898 -0.000) 28.659 7.284 ( -0.033 -16.410 0.000) 16.410 7.896 ( -3.561 -24.976 0.000) 25.229 7.936 ( -0.619 -1.854 0.000) 1.955 8.905 ( -8.669 4.091 -0.000) 9.586 8.963 ( 5.974 20.927 -0.000) 21.763 9.049 ( 15.900 -4.238 0.000) 16.455 9.246 ( -10.507 -0.558 -0.000) 10.522 9.409 ( 13.273 3.386 0.000) 13.698 10.241 ( -0.025 -9.477 0.000) 9.477 10.324 ( 9.750 -0.468 0.000) 9.761 11.201 ( 0.375 5.516 -0.000) 5.529 12.931 ( 10.918 -28.399 0.000) 30.425 13.267 ( -3.909 -0.227 -0.000) 3.915 14.164 ( 0.110 8.023 -0.000) 8.024 15.485 ( -12.353 -5.264 -0.000) 13.428 16.315 ( -7.576 4.149 -0.000) 8.638 17.141 ( 13.410 2.894 0.000) 13.719 17.342 ( 4.499 25.884 -0.000) 26.272 17.921 ( -1.308 -17.949 0.000) 17.997 ======================= Grid point 307 (117/147) ======================= q-point: ( 0.21 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.020 ( 1.553 -3.257 0.000) 3.608 3.559 ( -3.373 -7.570 0.000) 8.287 5.987 ( -10.089 -1.360 -0.000) 10.181 6.235 ( -16.045 -12.382 -0.000) 20.267 6.551 ( 7.626 -2.584 0.000) 8.052 7.130 ( 9.848 0.582 0.000) 9.865 7.588 ( 7.262 -10.451 0.000) 12.726 7.946 ( 0.349 3.670 -0.000) 3.686 8.603 ( -19.798 -2.866 -0.000) 20.004 8.916 ( -15.756 -2.202 -0.000) 15.910 8.974 ( -5.667 2.354 -0.000) 6.136 9.167 ( -2.677 -1.802 -0.000) 3.227 9.938 ( 0.014 -8.917 0.000) 8.917 10.023 ( 31.107 -5.898 0.000) 31.661 10.905 ( 20.200 10.901 0.000) 22.954 11.247 ( -2.312 0.321 -0.000) 2.334 12.702 ( 23.393 -25.973 0.000) 34.955 13.094 ( -1.246 -9.559 0.000) 9.639 14.357 ( -0.344 10.514 -0.000) 10.520 15.098 ( -14.773 -4.701 -0.000) 15.503 16.276 ( -4.786 5.669 -0.000) 7.419 17.157 ( 10.155 -27.008 0.000) 28.854 17.876 ( 0.765 21.055 -0.000) 21.069 17.877 ( -2.631 16.758 -0.000) 16.963 ======================= Grid point 308 (118/147) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 6.267 1.852 0.000) 6.535 3.312 ( -5.219 -8.159 0.000) 9.686 5.553 ( -1.810 -12.205 0.000) 12.338 5.636 ( -3.623 -18.068 0.000) 18.428 6.929 ( 21.635 -3.165 0.000) 21.865 7.176 ( 7.739 -14.303 0.000) 16.263 7.727 ( 2.973 7.675 -0.000) 8.231 7.942 ( -11.169 1.026 -0.000) 11.216 8.373 ( -2.765 10.344 -0.000) 10.707 8.624 ( -12.219 0.131 -0.000) 12.220 8.941 ( -7.093 6.257 -0.000) 9.458 8.990 ( -9.666 1.516 -0.000) 9.784 9.924 ( 10.043 -2.509 0.000) 10.351 10.157 ( 4.183 -14.083 0.000) 14.691 11.270 ( 17.172 -11.128 0.000) 20.463 11.309 ( 17.257 -9.956 0.000) 19.923 12.784 ( 21.245 -14.043 0.000) 25.467 12.915 ( 6.281 -13.006 0.000) 14.443 14.545 ( -1.823 10.869 -0.000) 11.021 14.761 ( -12.692 -1.048 -0.000) 12.735 16.399 ( 6.578 5.581 0.000) 8.626 16.743 ( -0.774 -20.308 0.000) 20.322 18.145 ( -5.135 13.949 -0.000) 14.865 18.168 ( -6.200 13.124 -0.000) 14.515 ======================= Grid point 319 (119/147) ======================= q-point: (-0.38 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -0.000 -3.609 -23.228) 23.507 3.449 ( 0.000 -1.653 0.622) 1.766 3.862 ( -0.000 -38.719 -35.632) 52.619 4.646 ( -0.000 -41.415 -15.289) 44.147 6.008 ( -0.000 -14.988 -0.580) 15.000 6.110 ( 0.000 -22.997 8.470) 24.507 6.394 ( -0.000 -12.429 -27.349) 30.041 8.107 ( 0.000 4.173 12.211) 12.904 8.293 ( 0.000 4.740 20.566) 21.106 8.463 ( 0.000 3.122 2.115) 3.771 9.086 ( 0.000 -3.982 1.515) 4.261 9.231 ( 0.000 -1.104 0.211) 1.124 9.364 ( 0.000 0.797 2.084) 2.231 9.792 ( 0.000 -11.796 13.669) 18.055 10.240 ( 0.000 -18.449 5.078) 19.135 11.244 ( 0.000 -14.162 14.698) 20.411 11.789 ( -0.000 6.180 -7.093) 9.408 12.395 ( -0.000 -20.651 -1.210) 20.686 15.279 ( 0.000 15.189 1.091) 15.228 15.627 ( 0.000 0.680 5.906) 5.945 16.139 ( -0.000 15.203 -7.426) 16.920 16.631 ( -0.000 2.737 -4.310) 5.105 17.546 ( -0.000 -0.648 -19.324) 19.335 19.224 ( 0.000 -0.738 17.795) 17.810 ======================= Grid point 320 (120/147) ======================= q-point: (-0.38 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.781 -0.781 -27.870) 27.892 3.070 ( 4.092 -4.092 -35.458) 35.927 3.566 ( 7.433 -7.433 -4.083) 11.277 4.221 ( 37.639 -37.639 -22.840) 57.922 5.581 ( -1.399 1.399 8.960) 9.176 6.113 ( 23.792 -23.792 11.414) 35.530 6.359 ( -1.611 1.611 -34.432) 34.508 8.132 ( -6.538 6.538 16.725) 19.111 8.313 ( -3.493 3.493 10.503) 11.607 8.554 ( 5.519 -5.519 16.768) 18.495 9.029 ( -4.244 4.244 -2.636) 6.555 9.197 ( -0.788 0.788 0.286) 1.151 9.418 ( 0.913 -0.913 2.902) 3.176 9.643 ( 11.959 -11.959 12.906) 21.275 9.990 ( 13.508 -13.508 2.058) 19.214 11.082 ( 3.703 -3.703 14.271) 15.201 11.979 ( 3.137 -3.137 -7.428) 8.651 12.067 ( 7.782 -7.782 -3.392) 11.517 15.483 ( -8.432 8.432 2.099) 12.108 15.563 ( -4.064 4.064 6.938) 9.009 16.422 ( -8.614 8.614 -7.648) 14.383 16.595 ( -3.892 3.892 -3.633) 6.595 17.536 ( 2.145 -2.145 -18.806) 19.049 19.197 ( 5.254 -5.254 18.327) 19.776 ======================= Grid point 343 (121/147) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( -0.000 -6.068 -5.023) 7.878 3.534 ( 0.000 -6.409 4.745) 7.974 5.829 ( -0.000 -4.720 -19.282) 19.851 6.057 ( -0.000 -35.809 -28.374) 45.687 6.774 ( 0.000 -18.488 18.390) 26.077 6.926 ( 0.000 -18.965 5.501) 19.747 7.395 ( -0.000 -22.071 -0.045) 22.071 7.499 ( 0.000 8.943 23.833) 25.456 8.402 ( -0.000 -1.562 -13.039) 13.132 8.670 ( -0.000 -18.881 -5.967) 19.801 9.192 ( -0.000 -0.796 0.087) 0.801 9.297 ( -0.000 -2.032 -0.050) 2.032 9.369 ( -0.000 -1.186 -0.068) 1.187 9.854 ( 0.000 -6.312 5.953) 8.676 10.646 ( -0.000 3.865 -6.756) 7.784 11.549 ( -0.000 10.511 -3.108) 10.961 11.684 ( 0.000 -25.767 16.927) 30.829 13.043 ( 0.000 -13.338 4.997) 14.243 14.672 ( 0.000 12.757 4.254) 13.448 15.545 ( 0.000 -1.027 2.175) 2.405 16.229 ( -0.000 -14.104 -9.246) 16.865 16.546 ( -0.000 4.164 -1.591) 4.458 17.763 ( -0.000 11.982 -20.127) 23.423 18.567 ( 0.000 14.563 17.735) 22.948 ======================= Grid point 344 (122/147) ======================= q-point: (-0.57 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 6.086 -0.534 -8.642) 10.584 3.405 ( -2.586 -4.510 4.643) 6.970 5.077 ( -12.386 -36.846 -24.675) 46.043 5.751 ( 6.748 -12.685 -23.467) 27.517 5.880 ( -15.565 -29.593 12.872) 35.829 6.740 ( 14.819 -19.008 22.798) 33.176 7.403 ( 23.039 -9.717 -13.962) 28.638 7.857 ( 12.318 3.025 10.504) 16.469 8.265 ( 8.034 -17.626 -6.249) 20.354 8.454 ( -4.452 -3.085 -3.798) 6.615 8.990 ( -8.213 0.450 0.693) 8.255 9.200 ( -5.398 -0.981 0.432) 5.504 9.462 ( 6.308 -2.767 -1.676) 7.089 9.801 ( 8.501 -7.601 13.490) 17.664 10.540 ( -1.169 -10.753 -8.669) 13.862 11.182 ( -3.160 -15.000 17.187) 23.030 11.916 ( 14.890 4.749 -1.319) 15.684 12.730 ( -1.585 -16.034 3.156) 16.419 14.924 ( -2.231 14.100 2.110) 14.431 15.364 ( -13.553 1.989 1.839) 13.821 16.223 ( 8.600 -1.225 -5.886) 10.493 16.557 ( -5.965 3.079 -1.454) 6.869 17.955 ( 2.027 4.932 -21.718) 22.363 18.808 ( 1.641 7.351 19.444) 20.852 ======================= Grid point 345 (123/147) ======================= q-point: (-0.57 -0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 3.281 -3.281 -9.427) 10.507 3.266 ( -2.058 2.058 2.406) 3.776 4.506 ( 14.856 -14.856 -24.526) 32.295 5.347 ( 4.057 -4.057 14.224) 15.337 5.725 ( 17.592 -17.592 -22.515) 33.553 6.702 ( 18.465 -18.465 24.283) 35.659 7.597 ( 20.392 -20.392 -27.706) 39.991 7.990 ( 7.787 -7.787 -2.455) 11.282 8.126 ( 2.518 -2.518 2.181) 4.176 8.387 ( 3.306 -3.306 14.569) 15.301 8.943 ( -4.351 4.351 -5.703) 8.390 9.117 ( -2.609 2.609 1.297) 3.910 9.490 ( 4.027 -4.027 -0.943) 5.773 9.822 ( 11.485 -11.485 16.666) 23.272 10.388 ( 5.733 -5.733 -8.483) 11.735 10.979 ( 6.592 -6.592 15.831) 18.372 12.254 ( 4.621 -4.621 -4.466) 7.915 12.416 ( 9.814 -9.814 4.739) 14.666 15.099 ( -9.997 9.997 -1.367) 14.204 15.196 ( -8.010 8.010 5.009) 12.387 16.345 ( -2.035 2.035 -6.075) 6.723 16.486 ( -2.361 2.361 0.007) 3.339 18.026 ( 0.462 -0.462 -22.206) 22.215 18.901 ( -0.564 0.564 20.340) 20.356 ======================= Grid point 367 (124/147) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.129 ( -0.000 -6.047 0.000) 6.047 3.750 ( -0.000 -5.821 0.000) 5.821 5.467 ( 0.000 25.930 -0.000) 25.930 6.136 ( 0.000 33.841 -0.000) 33.841 7.287 ( -0.000 -12.661 0.000) 12.661 7.438 ( -0.000 -5.492 0.000) 5.492 7.942 ( -0.000 -1.976 0.000) 1.976 7.943 ( -0.000 -31.836 0.000) 31.836 8.648 ( 0.000 1.404 -0.000) 1.404 8.897 ( 0.000 22.672 -0.000) 22.672 9.003 ( 0.000 2.241 -0.000) 2.241 9.356 ( -0.000 -0.599 0.000) 0.599 9.402 ( 0.000 0.769 -0.000) 0.769 10.113 ( 0.000 6.491 -0.000) 6.491 10.342 ( -0.000 -17.102 0.000) 17.102 11.189 ( 0.000 6.516 -0.000) 6.516 12.824 ( -0.000 -29.060 0.000) 29.060 13.315 ( -0.000 -0.047 0.000) 0.047 14.163 ( 0.000 7.798 -0.000) 7.798 15.630 ( -0.000 -3.988 0.000) 3.988 16.404 ( 0.000 3.154 -0.000) 3.154 16.979 ( -0.000 -0.453 0.000) 0.453 17.285 ( 0.000 26.966 -0.000) 26.966 17.934 ( -0.000 -15.165 0.000) 15.165 ======================= Grid point 368 (125/147) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.001 ( 0.485 -5.805 0.000) 5.825 3.605 ( -1.345 -7.272 0.000) 7.396 5.978 ( 6.674 16.392 -0.000) 17.699 6.571 ( -15.897 -0.627 -0.000) 15.909 6.794 ( -26.406 -20.482 -0.000) 33.418 6.961 ( 5.640 -4.773 0.000) 7.389 7.414 ( 9.997 -22.126 0.000) 24.279 7.910 ( 4.252 -1.558 0.000) 4.528 8.843 ( 18.964 -9.642 0.000) 21.274 8.971 ( -14.700 -1.516 -0.000) 14.778 9.060 ( 3.240 -7.811 0.000) 8.457 9.238 ( -8.179 -0.576 -0.000) 8.199 9.515 ( 13.599 5.432 0.000) 14.644 9.988 ( -3.292 -12.116 0.000) 12.556 10.569 ( 12.311 17.088 -0.000) 21.061 11.327 ( -3.649 5.463 -0.000) 6.570 12.311 ( 14.501 -31.139 0.000) 34.350 13.164 ( -4.133 -8.931 0.000) 9.841 14.362 ( -0.119 11.588 -0.000) 11.589 15.396 ( -14.021 -3.669 -0.000) 14.493 16.402 ( -6.450 4.544 -0.000) 7.890 16.896 ( 13.928 -22.496 0.000) 26.458 17.826 ( 3.376 21.832 -0.000) 22.091 17.920 ( -1.543 12.852 -0.000) 12.944 ======================= Grid point 369 (126/147) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( 4.421 -0.813 0.000) 4.495 3.407 ( -3.966 -7.488 0.000) 8.473 5.750 ( -18.425 -19.787 0.000) 27.037 5.794 ( -12.217 -26.625 0.000) 29.294 6.515 ( 18.879 -1.704 0.000) 18.956 7.012 ( 8.924 -15.938 0.000) 18.266 7.584 ( 10.857 9.784 0.000) 14.615 8.048 ( 2.110 5.465 -0.000) 5.858 8.543 ( -13.559 -4.873 -0.000) 14.408 8.828 ( -5.591 -8.463 0.000) 10.143 8.958 ( 5.774 -2.645 0.000) 6.351 9.096 ( -3.131 -3.379 0.000) 4.607 9.790 ( 2.974 -5.997 0.000) 6.694 9.900 ( 18.784 -6.419 0.000) 19.851 11.000 ( 12.722 -2.205 0.000) 12.911 11.122 ( -2.331 -12.912 0.000) 13.121 12.331 ( 23.552 -9.777 0.000) 25.501 12.887 ( -2.221 -10.962 0.000) 11.185 14.586 ( -1.956 12.411 -0.000) 12.564 15.038 ( -15.068 -1.093 -0.000) 15.108 16.380 ( -3.663 4.530 -0.000) 5.825 16.678 ( 7.233 -19.194 0.000) 20.511 18.201 ( -1.049 14.203 -0.000) 14.241 18.225 ( 0.185 13.690 -0.000) 13.691 ======================= Grid point 371 (127/147) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -4.817 -7.386 0.000) 8.818 3.151 ( 7.386 4.817 0.000) 8.818 5.345 ( 8.379 -8.561 0.000) 11.979 5.345 ( 8.561 -8.379 0.000) 11.979 6.818 ( 12.152 -15.417 0.000) 19.630 6.818 ( 15.417 -12.152 0.000) 19.630 7.938 ( -10.039 -0.310 -0.000) 10.043 7.938 ( 0.310 10.039 -0.000) 10.043 8.553 ( -5.956 -7.508 0.000) 9.583 8.553 ( 7.508 5.956 0.000) 9.583 9.002 ( -0.347 -0.723 0.000) 0.802 9.002 ( 0.723 0.347 0.000) 0.802 9.883 ( 6.602 -9.426 0.000) 11.508 9.883 ( 9.426 -6.602 0.000) 11.508 11.021 ( 13.179 -13.519 0.000) 18.880 11.021 ( 13.519 -13.179 0.000) 18.880 12.631 ( 5.730 -12.939 0.000) 14.151 12.631 ( 12.939 -5.730 0.000) 14.151 14.782 ( -12.170 3.556 -0.000) 12.679 14.782 ( -3.556 12.170 -0.000) 12.679 16.468 ( -0.471 -6.596 0.000) 6.613 16.468 ( 6.596 0.471 0.000) 6.613 18.354 ( -6.300 6.274 0.000) 8.891 18.354 ( -6.274 6.300 0.000) 8.891 ======================= Grid point 382 (128/147) ======================= q-point: (-0.34 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -0.000 13.716 -34.051) 36.710 3.206 ( -0.000 -25.151 -40.961) 48.066 3.424 ( -0.000 -2.296 -3.553) 4.231 3.748 ( -0.000 -43.607 -22.596) 49.114 5.727 ( 0.000 -12.571 10.473) 16.362 5.733 ( 0.000 -13.850 9.655) 16.883 6.403 ( -0.000 9.233 -28.578) 30.033 8.224 ( 0.000 6.868 18.290) 19.537 8.357 ( 0.000 1.915 17.934) 18.035 8.461 ( 0.000 -3.465 12.764) 13.226 9.089 ( -0.000 5.028 -1.516) 5.251 9.214 ( 0.000 -0.582 0.233) 0.627 9.382 ( 0.000 0.814 3.854) 3.939 9.530 ( 0.000 -12.470 8.525) 15.106 9.830 ( -0.000 -21.282 -0.609) 21.291 11.050 ( 0.000 -5.763 15.362) 16.408 11.884 ( -0.000 3.213 -7.331) 8.004 12.049 ( -0.000 -12.929 -5.637) 14.104 15.539 ( 0.000 9.954 5.001) 11.140 15.638 ( 0.000 0.443 6.341) 6.357 16.486 ( -0.000 17.265 -6.919) 18.600 16.674 ( -0.000 1.504 -4.572) 4.813 17.509 ( -0.000 -2.351 -18.147) 18.299 19.127 ( 0.000 -7.485 17.489) 19.023 ======================= Grid point 406 (129/147) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( -0.000 -1.260 -11.255) 11.325 3.428 ( 0.000 -3.938 5.214) 6.534 5.294 ( -0.000 -39.413 -28.919) 48.884 5.556 ( -0.000 -22.800 -16.694) 28.259 6.303 ( 0.000 -27.515 15.760) 31.709 6.425 ( 0.000 -27.751 11.270) 29.952 7.098 ( -0.000 -7.662 -10.110) 12.685 7.737 ( 0.000 11.701 17.128) 20.744 8.171 ( -0.000 -17.124 -8.958) 19.325 8.504 ( -0.000 -1.712 -5.652) 5.906 9.126 ( 0.000 -4.706 2.889) 5.522 9.258 ( -0.000 -1.823 0.008) 1.823 9.349 ( 0.000 -0.803 0.205) 0.829 9.722 ( 0.000 -7.269 9.888) 12.273 10.552 ( -0.000 -11.569 -7.431) 13.750 11.232 ( 0.000 -19.752 20.159) 28.223 11.746 ( -0.000 9.038 -3.621) 9.737 12.749 ( -0.000 -16.192 2.430) 16.373 14.945 ( 0.000 14.363 2.731) 14.620 15.533 ( 0.000 -0.186 2.809) 2.815 16.102 ( -0.000 1.885 -7.106) 7.352 16.627 ( -0.000 3.912 -1.991) 4.390 17.930 ( -0.000 4.781 -21.649) 22.170 18.787 ( 0.000 6.983 19.507) 20.720 ======================= Grid point 407 (130/147) ======================= q-point: (-0.53 -0.28 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 5.617 5.004 -15.782) 17.483 3.348 ( -3.925 -1.015 3.737) 5.514 4.400 ( -4.263 -29.637 -28.690) 41.469 5.219 ( 16.415 -32.461 -2.648) 36.472 5.534 ( -6.650 -11.353 -1.814) 13.282 6.292 ( 22.008 -24.643 20.352) 38.805 7.186 ( 17.095 -10.468 -29.205) 35.422 7.882 ( 1.712 -2.578 2.567) 4.021 8.070 ( 6.717 0.045 10.699) 12.633 8.368 ( -2.531 -7.061 8.499) 11.336 9.022 ( -3.484 3.004 -2.751) 5.360 9.186 ( -3.654 -0.398 0.566) 3.719 9.409 ( 4.695 -2.184 0.273) 5.185 9.624 ( 6.914 -9.669 11.509) 16.545 10.297 ( 3.334 -12.829 -7.099) 15.037 10.903 ( 1.602 -11.927 18.345) 21.940 12.024 ( 11.527 5.191 -2.960) 12.984 12.396 ( -1.731 -16.631 -0.200) 16.722 15.204 ( -2.422 13.592 2.081) 13.962 15.411 ( -10.731 2.295 2.899) 11.351 16.328 ( 3.401 10.629 -5.318) 12.362 16.604 ( -7.780 1.639 -1.548) 8.100 17.990 ( 2.416 -0.947 -22.059) 22.211 18.871 ( 2.611 -0.761 20.758) 20.935 ======================= Grid point 430 (131/147) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -0.000 -6.743 0.000) 6.743 3.617 ( -0.000 -7.195 0.000) 7.195 5.899 ( 0.000 17.073 -0.000) 17.073 6.737 ( 0.000 26.399 -0.000) 26.399 6.953 ( -0.000 -20.184 0.000) 20.184 7.208 ( -0.000 -17.277 0.000) 17.277 7.261 ( -0.000 -36.319 0.000) 36.319 7.788 ( -0.000 -15.484 0.000) 15.484 8.545 ( -0.000 -3.576 0.000) 3.576 9.005 ( -0.000 -8.394 0.000) 8.394 9.158 ( 0.000 6.956 -0.000) 6.956 9.334 ( -0.000 -1.538 0.000) 1.538 9.395 ( -0.000 -1.098 0.000) 1.098 10.025 ( -0.000 -13.872 0.000) 13.872 10.444 ( 0.000 20.987 -0.000) 20.987 11.364 ( 0.000 10.416 -0.000) 10.416 12.163 ( -0.000 -35.653 0.000) 35.653 13.211 ( -0.000 -9.208 0.000) 9.208 14.363 ( 0.000 11.898 -0.000) 11.898 15.563 ( -0.000 -2.703 0.000) 2.703 16.476 ( 0.000 4.080 -0.000) 4.080 16.725 ( -0.000 -21.281 0.000) 21.281 17.784 ( 0.000 22.312 -0.000) 22.312 17.936 ( 0.000 11.438 -0.000) 11.438 ======================= Grid point 431 (132/147) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.908 ( 2.124 -2.832 0.000) 3.540 3.461 ( -1.520 -6.912 0.000) 7.077 6.109 ( -18.761 -32.124 0.000) 37.201 6.206 ( 7.547 5.348 0.000) 9.249 6.272 ( -28.380 -29.986 0.000) 41.287 6.806 ( 12.361 -22.958 0.000) 26.074 7.344 ( 11.425 14.806 -0.000) 18.701 7.820 ( 22.022 -8.335 0.000) 23.546 8.648 ( 7.705 -8.338 0.000) 11.353 8.785 ( 6.224 -18.240 0.000) 19.273 8.958 ( -13.727 0.093 -0.000) 13.728 9.217 ( -7.169 -1.271 -0.000) 7.280 9.574 ( 13.345 -0.138 0.000) 13.345 9.778 ( -0.647 -9.053 0.000) 9.076 10.817 ( 5.797 5.569 0.000) 8.039 11.265 ( -10.286 -15.976 0.000) 19.001 11.885 ( 20.406 -6.392 0.000) 21.384 12.953 ( -3.364 -11.705 0.000) 12.179 14.615 ( -0.926 13.667 -0.000) 13.698 15.344 ( -14.598 -1.386 -0.000) 14.664 16.479 ( 11.485 -16.623 0.000) 20.205 16.492 ( -6.043 4.361 -0.000) 7.452 18.185 ( 2.902 13.961 -0.000) 14.260 18.206 ( 0.164 13.442 -0.000) 13.443 ======================= Grid point 433 (133/147) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.010 ( 6.189 4.764 0.000) 7.810 3.266 ( -5.346 -6.662 0.000) 8.541 5.292 ( -2.801 -21.990 0.000) 22.167 5.320 ( -7.755 -21.153 0.000) 22.530 6.437 ( 17.170 -7.149 0.000) 18.599 6.619 ( 12.697 -21.458 0.000) 24.933 7.820 ( 8.765 12.334 -0.000) 15.131 8.117 ( 5.192 0.475 0.000) 5.214 8.351 ( 3.913 -13.941 0.000) 14.479 8.542 ( 6.863 -19.916 0.000) 21.066 8.955 ( 1.725 3.143 -0.000) 3.585 9.061 ( -5.864 -0.580 -0.000) 5.892 9.687 ( 6.345 -4.944 0.000) 8.044 9.745 ( 10.378 -9.271 0.000) 13.916 10.834 ( 2.950 -13.043 0.000) 13.373 10.851 ( 5.606 -10.854 0.000) 12.216 12.272 ( 18.900 1.635 0.000) 18.971 12.642 ( -2.483 -14.113 0.000) 14.330 14.848 ( -3.255 13.776 -0.000) 14.155 15.058 ( -14.620 2.829 -0.000) 14.891 16.430 ( 4.829 -5.471 0.000) 7.298 16.446 ( -3.973 1.888 -0.000) 4.398 18.413 ( -0.799 6.847 -0.000) 6.893 18.417 ( 0.062 5.862 -0.000) 5.862 ======================= Grid point 446 (134/147) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.885 ( -0.000 -0.000 -25.598) 25.598 2.942 ( -0.000 -0.000 -43.852) 43.852 2.942 ( -0.000 -0.000 -43.852) 43.852 3.455 ( 0.000 0.000 0.260) 0.260 5.591 ( 0.000 0.000 10.041) 10.041 5.591 ( 0.000 0.000 10.041) 10.041 6.536 ( -0.000 -0.000 -19.861) 19.861 8.338 ( 0.000 0.000 21.283) 21.283 8.376 ( 0.000 0.000 16.961) 16.961 8.376 ( 0.000 0.000 16.961) 16.961 9.208 ( 0.000 0.000 0.202) 0.202 9.208 ( 0.000 0.000 0.202) 0.202 9.391 ( 0.000 0.000 4.591) 4.591 9.391 ( 0.000 0.000 4.591) 4.591 9.535 ( -0.000 -0.000 -8.747) 8.747 10.996 ( 0.000 0.000 16.026) 16.026 11.916 ( -0.000 -0.000 -7.401) 7.401 11.916 ( -0.000 -0.000 -7.401) 7.401 15.643 ( 0.000 0.000 6.480) 6.480 15.643 ( 0.000 0.000 6.480) 6.480 16.690 ( -0.000 -0.000 -4.653) 4.653 16.690 ( -0.000 -0.000 -4.653) 4.653 17.480 ( -0.000 -0.000 -17.389) 17.389 19.028 ( 0.000 0.000 15.527) 15.527 ======================= Grid point 471 (135/147) ======================= q-point: (-0.48 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( -0.000 6.305 -18.898) 19.922 3.386 ( 0.000 -0.250 5.293) 5.299 4.539 ( -0.000 -35.180 -30.297) 46.428 4.941 ( -0.000 -37.101 -14.257) 39.747 5.807 ( 0.000 -20.860 13.737) 24.977 5.893 ( 0.000 -24.554 13.017) 27.791 7.006 ( -0.000 -2.874 -25.577) 25.738 7.923 ( 0.000 -6.694 5.474) 8.648 7.929 ( 0.000 7.474 14.203) 16.050 8.410 ( 0.000 -8.678 3.681) 9.427 9.068 ( -0.000 0.135 -0.043) 0.142 9.228 ( -0.000 -1.208 0.113) 1.214 9.337 ( 0.000 -0.402 0.748) 0.849 9.563 ( 0.000 -8.489 8.673) 12.136 10.262 ( -0.000 -16.286 -7.114) 17.772 10.891 ( 0.000 -14.336 19.688) 24.354 11.901 ( -0.000 6.435 -3.867) 7.508 12.415 ( -0.000 -16.430 -0.789) 16.449 15.226 ( 0.000 13.379 2.753) 13.660 15.534 ( 0.000 0.220 3.217) 3.224 16.278 ( -0.000 14.329 -5.420) 15.319 16.697 ( -0.000 3.003 -2.223) 3.737 17.961 ( -0.000 -1.300 -21.781) 21.820 18.838 ( 0.000 -1.626 20.651) 20.715 ======================= Grid point 472 (136/147) ======================= q-point: (-0.48 -0.32 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -4.226 4.226 -19.089) 20.003 3.368 ( -2.761 2.761 1.619) 4.227 3.974 ( 11.027 -11.027 -31.634) 35.269 4.592 ( 29.266 -29.266 -12.238) 43.160 5.388 ( 2.040 -2.040 7.575) 8.106 5.823 ( 21.329 -21.329 17.376) 34.811 7.026 ( 5.014 -5.014 -31.129) 31.927 7.855 ( -0.825 0.825 11.400) 11.460 8.110 ( 0.822 -0.822 9.026) 9.101 8.207 ( 5.308 -5.308 16.558) 18.180 9.096 ( -3.524 3.524 -3.791) 6.262 9.189 ( -0.958 0.958 0.605) 1.484 9.375 ( 1.947 -1.947 1.345) 3.064 9.450 ( 6.339 -6.339 6.486) 11.065 10.059 ( 10.149 -10.149 -8.838) 16.856 10.729 ( 5.512 -5.512 20.058) 21.520 12.094 ( 3.055 -3.055 -4.025) 5.906 12.125 ( 4.778 -4.778 -2.054) 7.063 15.430 ( -5.768 5.768 2.303) 8.476 15.453 ( -4.483 4.483 3.878) 7.432 16.556 ( -7.594 7.594 -5.354) 12.000 16.642 ( -4.712 4.712 -0.982) 6.736 17.943 ( 3.050 -3.050 -21.487) 21.915 18.807 ( 4.445 -4.445 20.612) 21.549 ======================= Grid point 495 (137/147) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -0.000 -3.584 0.000) 3.584 3.475 ( -0.000 -6.842 0.000) 6.842 6.100 ( 0.000 0.717 -0.000) 0.717 6.482 ( -0.000 -40.013 0.000) 40.013 6.510 ( -0.000 -23.698 0.000) 23.698 6.775 ( -0.000 -25.411 0.000) 25.411 7.215 ( 0.000 20.045 -0.000) 20.045 7.393 ( -0.000 -19.551 0.000) 19.551 8.558 ( 0.000 2.909 -0.000) 2.909 8.710 ( -0.000 -19.196 0.000) 19.196 9.199 ( -0.000 -2.919 0.000) 2.919 9.298 ( -0.000 -2.030 0.000) 2.030 9.370 ( -0.000 -1.259 0.000) 1.259 9.788 ( -0.000 -10.106 0.000) 10.106 10.761 ( 0.000 8.338 -0.000) 8.338 11.468 ( -0.000 -32.881 0.000) 32.881 11.580 ( 0.000 10.875 -0.000) 10.875 12.991 ( -0.000 -12.352 0.000) 12.352 14.624 ( 0.000 14.101 -0.000) 14.101 15.523 ( -0.000 -1.416 0.000) 1.416 16.329 ( -0.000 -15.458 0.000) 15.458 16.562 ( 0.000 4.417 -0.000) 4.417 18.149 ( 0.000 14.059 -0.000) 14.059 18.204 ( 0.000 12.948 -0.000) 12.948 ======================= Grid point 497 (138/147) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( 3.342 3.843 -0.000) 5.093 3.339 ( -1.963 -5.167 0.000) 5.527 5.454 ( -12.729 -32.286 0.000) 34.705 5.622 ( -18.978 -33.242 0.000) 38.278 6.189 ( 5.671 -8.934 0.000) 10.582 6.310 ( 17.802 -25.149 0.000) 30.812 7.625 ( 32.078 -8.666 0.000) 33.228 7.639 ( 7.861 13.296 -0.000) 15.446 8.374 ( 7.634 -22.364 0.000) 23.631 8.493 ( -7.961 -8.996 0.000) 12.012 8.983 ( -5.079 2.693 -0.000) 5.748 9.193 ( -5.957 -1.117 -0.000) 6.060 9.515 ( 11.852 -4.956 0.000) 12.847 9.620 ( 1.183 -7.103 0.000) 7.201 10.778 ( 2.198 -8.432 0.000) 8.714 10.854 ( -3.120 -20.047 0.000) 20.289 11.931 ( 13.811 6.162 0.000) 15.123 12.698 ( -2.469 -14.199 0.000) 14.412 14.898 ( -1.655 14.497 -0.000) 14.591 15.345 ( -13.283 1.402 -0.000) 13.357 16.290 ( 8.383 -1.984 0.000) 8.615 16.570 ( -6.708 3.296 -0.000) 7.474 18.377 ( 3.028 5.509 -0.000) 6.287 18.409 ( 0.751 6.403 -0.000) 6.447 ======================= Grid point 499 (139/147) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( -5.152 -2.841 0.000) 5.883 3.145 ( 2.841 5.152 0.000) 5.883 4.980 ( 9.729 -10.043 0.000) 13.982 4.980 ( 10.043 -9.729 0.000) 13.982 6.206 ( 17.592 -17.803 0.000) 25.029 6.206 ( 17.803 -17.592 0.000) 25.029 8.054 ( 0.829 -3.782 0.000) 3.872 8.054 ( 3.782 -0.829 0.000) 3.872 8.066 ( 12.164 -18.119 0.000) 21.823 8.066 ( 18.119 -12.164 0.000) 21.823 9.057 ( -4.809 1.480 0.000) 5.032 9.057 ( -1.480 4.809 0.000) 5.032 9.572 ( 6.863 -6.863 0.000) 9.706 9.572 ( 6.863 -6.863 0.000) 9.706 10.644 ( 7.513 -7.636 0.000) 10.712 10.644 ( 7.636 -7.513 0.000) 10.712 12.334 ( -3.082 -15.371 0.000) 15.677 12.334 ( 15.371 3.082 0.000) 15.677 15.127 ( -13.641 3.823 -0.000) 14.167 15.127 ( -3.823 13.641 -0.000) 14.167 16.448 ( -5.214 -0.671 0.000) 5.257 16.448 ( 0.671 5.214 0.000) 5.257 18.473 ( 0.108 -0.124 0.000) 0.165 18.473 ( 0.124 -0.108 0.000) 0.165 ======================= Grid point 536 (140/147) ======================= q-point: (-0.44 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -0.000 14.082 -20.636) 24.983 3.409 ( 0.000 2.017 3.314) 3.880 3.956 ( -0.000 -21.814 -32.244) 38.930 4.194 ( -0.000 -35.144 -20.369) 40.620 5.475 ( 0.000 -12.360 13.850) 18.563 5.494 ( 0.000 -14.543 13.712) 19.988 6.981 ( -0.000 0.393 -27.973) 27.976 7.883 ( 0.000 1.258 16.287) 16.336 8.036 ( 0.000 3.430 12.598) 13.057 8.199 ( 0.000 -10.638 12.059) 16.081 9.131 ( -0.000 5.198 -2.275) 5.674 9.210 ( 0.000 -0.554 0.136) 0.570 9.332 ( 0.000 -0.121 1.378) 1.383 9.404 ( 0.000 -6.729 4.192) 7.928 9.946 ( -0.000 -14.277 -10.959) 17.998 10.676 ( 0.000 -7.098 21.063) 22.227 11.998 ( -0.000 3.319 -3.980) 5.182 12.139 ( -0.000 -10.393 -3.156) 10.862 15.452 ( 0.000 8.586 3.267) 9.187 15.539 ( 0.000 0.227 3.443) 3.451 16.592 ( -0.000 14.771 -3.566) 15.196 16.744 ( -0.000 1.623 -2.342) 2.850 17.905 ( -0.000 -3.437 -21.004) 21.283 18.752 ( 0.000 -5.699 20.018) 20.813 ======================= Grid point 560 (141/147) ======================= q-point: (-0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 0.000 3.368 -0.000) 3.368 3.356 ( -0.000 -4.885 0.000) 4.885 5.674 ( -0.000 -40.408 0.000) 40.408 5.824 ( -0.000 -27.942 0.000) 27.942 6.038 ( -0.000 -23.087 0.000) 23.087 6.233 ( -0.000 -28.122 0.000) 28.122 7.186 ( -0.000 -0.451 0.000) 0.451 7.554 ( 0.000 14.103 -0.000) 14.103 8.293 ( -0.000 -21.725 0.000) 21.725 8.571 ( -0.000 -4.182 0.000) 4.182 9.090 ( -0.000 -5.224 0.000) 5.224 9.258 ( -0.000 -1.875 0.000) 1.875 9.347 ( -0.000 -0.999 0.000) 0.999 9.612 ( -0.000 -7.812 0.000) 7.812 10.756 ( -0.000 -7.830 0.000) 7.830 10.896 ( -0.000 -24.101 0.000) 24.101 11.782 ( 0.000 9.212 -0.000) 9.212 12.724 ( -0.000 -14.526 0.000) 14.526 14.914 ( 0.000 14.741 -0.000) 14.741 15.505 ( -0.000 -0.445 0.000) 0.445 16.178 ( 0.000 0.793 -0.000) 0.793 16.647 ( 0.000 4.064 -0.000) 4.064 18.339 ( 0.000 5.220 -0.000) 5.220 18.399 ( 0.000 6.114 -0.000) 6.114 ======================= Grid point 562 (142/147) ======================= q-point: (-0.63 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( 3.269 9.836 -0.000) 10.364 3.263 ( -3.467 -2.303 -0.000) 4.162 4.874 ( -0.511 -24.786 0.000) 24.791 4.994 ( -8.093 -28.763 0.000) 29.879 5.839 ( 18.554 -21.667 0.000) 28.526 5.870 ( 14.084 -20.979 0.000) 25.268 7.536 ( 23.106 -0.587 0.000) 23.113 7.857 ( 7.482 6.787 0.000) 10.102 7.932 ( 5.024 -19.115 0.000) 19.764 8.260 ( -8.356 -13.655 0.000) 16.008 9.064 ( -0.673 5.036 -0.000) 5.081 9.174 ( -4.853 -0.786 -0.000) 4.916 9.421 ( 7.510 -3.715 0.000) 8.378 9.488 ( 2.040 -6.302 0.000) 6.624 10.530 ( 3.092 -12.768 0.000) 13.138 10.550 ( 3.182 -12.649 0.000) 13.043 12.054 ( 10.891 5.543 0.000) 12.220 12.398 ( -2.456 -15.079 0.000) 15.278 15.180 ( -1.731 13.460 -0.000) 13.571 15.382 ( -10.743 1.865 -0.000) 10.903 16.385 ( 3.957 10.427 -0.000) 11.153 16.618 ( -8.799 1.506 -0.000) 8.927 18.419 ( 3.824 -0.693 0.000) 3.886 18.456 ( 1.374 -1.406 0.000) 1.966 ======================= Grid point 602 (143/147) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -0.000 -0.000 -11.114) 11.114 3.437 ( 0.000 0.000 1.651) 1.651 3.730 ( -0.000 -0.000 -33.278) 33.278 3.730 ( -0.000 -0.000 -33.278) 33.278 5.345 ( 0.000 0.000 13.920) 13.920 5.345 ( 0.000 0.000 13.920) 13.920 6.994 ( -0.000 -0.000 -24.612) 24.612 7.914 ( 0.000 0.000 21.260) 21.260 8.070 ( 0.000 0.000 12.052) 12.052 8.070 ( 0.000 0.000 12.052) 12.052 9.205 ( 0.000 0.000 0.119) 0.119 9.205 ( 0.000 0.000 0.119) 0.119 9.331 ( 0.000 0.000 1.666) 1.666 9.331 ( 0.000 0.000 1.666) 1.666 9.777 ( -0.000 -0.000 -15.712) 15.712 10.607 ( 0.000 0.000 22.051) 22.051 12.031 ( -0.000 -0.000 -4.013) 4.013 12.031 ( -0.000 -0.000 -4.013) 4.013 15.542 ( 0.000 0.000 3.516) 3.516 15.542 ( 0.000 0.000 3.516) 3.516 16.760 ( -0.000 -0.000 -2.379) 2.379 16.760 ( -0.000 -0.000 -2.379) 2.379 17.862 ( -0.000 -0.000 -20.418) 20.418 18.680 ( 0.000 0.000 19.013) 19.013 ======================= Grid point 627 (144/147) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 0.000 10.562 -0.000) 10.562 3.292 ( -0.000 -1.161 0.000) 1.161 4.913 ( -0.000 -34.915 0.000) 34.915 5.136 ( -0.000 -37.496 0.000) 37.496 5.612 ( -0.000 -19.341 0.000) 19.341 5.698 ( -0.000 -24.543 0.000) 24.543 7.278 ( 0.000 7.261 -0.000) 7.261 7.779 ( 0.000 8.633 -0.000) 8.633 7.882 ( -0.000 -18.686 0.000) 18.686 8.352 ( -0.000 -15.592 0.000) 15.592 9.076 ( 0.000 3.134 -0.000) 3.134 9.226 ( -0.000 -1.245 0.000) 1.245 9.330 ( -0.000 -0.705 0.000) 0.705 9.471 ( -0.000 -6.412 0.000) 6.412 10.503 ( -0.000 -15.924 0.000) 15.924 10.517 ( -0.000 -14.212 0.000) 14.212 11.940 ( 0.000 6.518 -0.000) 6.518 12.424 ( -0.000 -14.923 0.000) 14.923 15.196 ( 0.000 13.254 -0.000) 13.254 15.502 ( 0.000 0.063 -0.000) 0.063 16.334 ( 0.000 13.336 -0.000) 13.336 16.719 ( 0.000 3.087 -0.000) 3.087 18.371 ( -0.000 -1.393 0.000) 1.393 18.439 ( -0.000 -1.871 0.000) 1.871 ======================= Grid point 629 (145/147) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.247 ( -5.080 2.689 0.000) 5.748 3.247 ( -2.689 5.080 0.000) 5.748 4.522 ( 12.837 -14.361 0.000) 19.262 4.522 ( 14.361 -12.837 0.000) 19.262 5.467 ( 15.871 -15.978 0.000) 22.521 5.467 ( 15.978 -15.871 0.000) 22.521 7.560 ( 3.207 -8.738 0.000) 9.308 7.560 ( 8.738 -3.207 0.000) 9.308 8.009 ( -5.104 -9.988 0.000) 11.217 8.009 ( 9.988 5.104 0.000) 11.217 9.162 ( -3.547 0.279 0.000) 3.558 9.162 ( -0.279 3.547 0.000) 3.558 9.373 ( 1.706 -4.424 0.000) 4.742 9.373 ( 4.424 -1.706 0.000) 4.742 10.334 ( 7.480 -7.509 0.000) 10.599 10.334 ( 7.509 -7.480 0.000) 10.599 12.140 ( -2.984 -9.794 0.000) 10.238 12.140 ( 9.794 2.984 0.000) 10.238 15.410 ( -8.916 0.913 -0.000) 8.963 15.410 ( -0.913 8.916 -0.000) 8.963 16.631 ( -11.622 0.286 -0.000) 11.625 16.631 ( -0.286 11.622 -0.000) 11.625 18.380 ( 3.661 -3.820 0.000) 5.291 18.380 ( 3.820 -3.661 0.000) 5.291 ======================= Grid point 694 (146/147) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 0.000 11.043 -0.000) 11.043 3.318 ( 0.000 3.620 -0.000) 3.620 4.341 ( -0.000 -21.186 0.000) 21.186 4.449 ( -0.000 -28.894 0.000) 28.894 5.287 ( -0.000 -12.654 0.000) 12.654 5.300 ( -0.000 -14.536 0.000) 14.536 7.415 ( 0.000 5.616 -0.000) 5.616 7.583 ( -0.000 -10.675 0.000) 10.675 7.903 ( 0.000 3.993 -0.000) 3.993 8.062 ( -0.000 -11.495 0.000) 11.495 9.158 ( 0.000 4.036 -0.000) 4.036 9.209 ( -0.000 -0.546 0.000) 0.546 9.319 ( -0.000 -0.373 0.000) 0.373 9.362 ( -0.000 -4.286 0.000) 4.286 10.253 ( -0.000 -9.115 0.000) 9.115 10.262 ( -0.000 -10.013 0.000) 10.013 12.038 ( 0.000 3.352 -0.000) 3.352 12.171 ( -0.000 -9.554 0.000) 9.554 15.418 ( 0.000 8.408 -0.000) 8.408 15.504 ( 0.000 0.152 -0.000) 0.152 16.628 ( 0.000 13.782 -0.000) 13.782 16.767 ( 0.000 1.660 -0.000) 1.660 18.316 ( -0.000 -3.183 0.000) 3.183 18.351 ( -0.000 -5.735 0.000) 5.735 ======================= Grid point 762 (147/147) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.40e-04 7.40e-04 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.382 ( 0.000 -0.000 0.000) 0.000 3.382 ( -0.000 0.000 -0.000) 0.000 4.122 ( -0.000 -0.000 -0.000) 0.000 4.122 ( -0.000 -0.000 -0.000) 0.000 5.151 ( 0.000 -0.000 0.000) 0.000 5.151 ( 0.000 -0.000 0.000) 0.000 7.475 ( 0.000 -0.000 0.000) 0.000 7.475 ( -0.000 0.000 -0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 -0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 -0.000 0.000) 0.000 9.316 ( 0.000 -0.000 0.000) 0.000 9.316 ( 0.000 -0.000 0.000) 0.000 10.158 ( 0.000 -0.000 0.000) 0.000 10.158 ( -0.000 0.000 -0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 12.072 ( 0.000 0.000 0.000) 0.000 15.506 ( 0.000 -0.000 0.000) 0.000 15.506 ( 0.000 -0.000 0.000) 0.000 16.784 ( 0.000 0.000 0.000) 0.000 16.784 ( 0.000 0.000 0.000) 0.000 18.279 ( 0.000 0.000 0.000) 0.000 18.279 ( -0.000 -0.000 -0.000) 0.000 =================== 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 3/34560 10.0 882.591 882.591 801.722 0.000 0.000 0.000 3/34560 20.0 1800.959 1800.959 1510.737 0.000 0.000 0.000 3/34560 30.0 984.251 984.251 648.130 0.000 0.000 0.000 3/34560 40.0 533.001 533.001 314.454 0.000 0.000 0.000 3/34560 50.0 313.620 313.620 182.253 0.000 0.000 0.000 3/34560 60.0 202.490 202.490 119.471 0.000 0.000 0.000 3/34560 70.0 142.508 142.508 85.407 0.000 0.000 0.000 3/34560 80.0 107.562 107.562 65.053 0.000 0.000 0.000 3/34560 90.0 85.612 85.612 51.952 0.000 0.000 0.000 3/34560 100.0 70.886 70.886 43.001 0.000 0.000 0.000 3/34560 110.0 60.446 60.446 36.585 0.000 0.000 0.000 3/34560 120.0 52.708 52.708 31.801 0.000 0.000 0.000 3/34560 130.0 46.761 46.761 28.117 0.000 0.000 0.000 3/34560 140.0 42.055 42.055 25.204 0.000 0.000 0.000 3/34560 150.0 38.242 38.242 22.848 0.000 0.000 0.000 3/34560 160.0 35.089 35.089 20.906 0.000 0.000 0.000 3/34560 170.0 32.439 32.439 19.279 0.000 0.000 0.000 3/34560 180.0 30.180 30.180 17.896 0.000 0.000 0.000 3/34560 190.0 28.231 28.231 16.708 0.000 0.000 0.000 3/34560 200.0 26.532 26.532 15.674 0.000 0.000 0.000 3/34560 210.0 25.036 25.036 14.768 0.000 0.000 0.000 3/34560 220.0 23.709 23.709 13.966 0.000 0.000 0.000 3/34560 230.0 22.523 22.523 13.251 0.000 0.000 0.000 3/34560 240.0 21.456 21.456 12.609 0.000 0.000 0.000 3/34560 250.0 20.491 20.491 12.030 0.000 0.000 0.000 3/34560 260.0 19.614 19.614 11.505 0.000 0.000 0.000 3/34560 270.0 18.812 18.812 11.026 0.000 0.000 0.000 3/34560 280.0 18.077 18.077 10.587 0.000 0.000 0.000 3/34560 290.0 17.399 17.399 10.183 0.000 0.000 0.000 3/34560 300.0 16.773 16.773 9.811 0.000 0.000 0.000 3/34560 310.0 16.192 16.192 9.466 0.000 0.000 0.000 3/34560 320.0 15.652 15.652 9.145 0.000 0.000 0.000 3/34560 330.0 15.148 15.148 8.846 0.000 0.000 0.000 3/34560 340.0 14.677 14.677 8.567 0.000 0.000 0.000 3/34560 350.0 14.235 14.235 8.306 0.000 0.000 0.000 3/34560 360.0 13.820 13.820 8.061 0.000 0.000 0.000 3/34560 370.0 13.429 13.429 7.831 0.000 0.000 0.000 3/34560 380.0 13.061 13.061 7.613 0.000 0.000 0.000 3/34560 390.0 12.713 12.713 7.408 0.000 0.000 0.000 3/34560 400.0 12.383 12.383 7.214 0.000 0.000 0.000 3/34560 410.0 12.071 12.071 7.030 0.000 0.000 0.000 3/34560 420.0 11.775 11.775 6.856 0.000 0.000 0.000 3/34560 430.0 11.493 11.493 6.690 0.000 0.000 0.000 3/34560 440.0 11.224 11.224 6.532 0.000 0.000 0.000 3/34560 450.0 10.968 10.968 6.382 0.000 0.000 0.000 3/34560 460.0 10.724 10.724 6.239 0.000 0.000 0.000 3/34560 470.0 10.491 10.491 6.102 0.000 0.000 0.000 3/34560 480.0 10.268 10.268 5.971 0.000 0.000 0.000 3/34560 490.0 10.054 10.054 5.846 0.000 0.000 0.000 3/34560 500.0 9.849 9.849 5.726 0.000 0.000 0.000 3/34560 510.0 9.653 9.653 5.611 0.000 0.000 0.000 3/34560 520.0 9.464 9.464 5.500 0.000 0.000 0.000 3/34560 530.0 9.283 9.283 5.394 0.000 0.000 0.000 3/34560 540.0 9.109 9.109 5.292 0.000 0.000 0.000 3/34560 550.0 8.941 8.941 5.194 0.000 0.000 0.000 3/34560 560.0 8.779 8.779 5.099 0.000 0.000 0.000 3/34560 570.0 8.623 8.623 5.008 0.000 0.000 0.000 3/34560 580.0 8.473 8.473 4.920 0.000 0.000 0.000 3/34560 590.0 8.328 8.328 4.836 0.000 0.000 0.000 3/34560 600.0 8.188 8.188 4.754 0.000 0.000 0.000 3/34560 610.0 8.053 8.053 4.675 0.000 0.000 0.000 3/34560 620.0 7.922 7.922 4.598 0.000 0.000 0.000 3/34560 630.0 7.795 7.795 4.524 0.000 0.000 0.000 3/34560 640.0 7.672 7.672 4.453 0.000 0.000 0.000 3/34560 650.0 7.554 7.554 4.383 0.000 0.000 0.000 3/34560 660.0 7.438 7.438 4.316 0.000 0.000 0.000 3/34560 670.0 7.327 7.327 4.251 0.000 0.000 0.000 3/34560 680.0 7.218 7.218 4.188 0.000 0.000 0.000 3/34560 690.0 7.113 7.113 4.127 0.000 0.000 0.000 3/34560 700.0 7.011 7.011 4.067 0.000 0.000 0.000 3/34560 710.0 6.912 6.912 4.009 0.000 0.000 0.000 3/34560 720.0 6.816 6.816 3.953 0.000 0.000 0.000 3/34560 730.0 6.722 6.722 3.899 0.000 0.000 0.000 3/34560 740.0 6.631 6.631 3.845 0.000 0.000 0.000 3/34560 750.0 6.542 6.542 3.794 0.000 0.000 0.000 3/34560 760.0 6.456 6.456 3.744 0.000 0.000 0.000 3/34560 770.0 6.372 6.372 3.695 0.000 0.000 0.000 3/34560 780.0 6.290 6.290 3.647 0.000 0.000 0.000 3/34560 790.0 6.210 6.210 3.600 0.000 0.000 0.000 3/34560 800.0 6.132 6.132 3.555 0.000 0.000 0.000 3/34560 810.0 6.057 6.057 3.511 0.000 0.000 0.000 3/34560 820.0 5.983 5.983 3.468 0.000 0.000 0.000 3/34560 830.0 5.911 5.911 3.426 0.000 0.000 0.000 3/34560 840.0 5.840 5.840 3.385 0.000 0.000 0.000 3/34560 850.0 5.771 5.771 3.345 0.000 0.000 0.000 3/34560 860.0 5.704 5.704 3.306 0.000 0.000 0.000 3/34560 870.0 5.639 5.639 3.268 0.000 0.000 0.000 3/34560 880.0 5.575 5.575 3.231 0.000 0.000 0.000 3/34560 890.0 5.512 5.512 3.194 0.000 0.000 0.000 3/34560 900.0 5.451 5.451 3.158 0.000 0.000 0.000 3/34560 910.0 5.391 5.391 3.124 0.000 0.000 0.000 3/34560 920.0 5.332 5.332 3.090 0.000 0.000 0.000 3/34560 930.0 5.275 5.275 3.056 0.000 0.000 0.000 3/34560 940.0 5.219 5.219 3.024 0.000 0.000 0.000 3/34560 950.0 5.164 5.164 2.992 0.000 0.000 0.000 3/34560 960.0 5.110 5.110 2.961 0.000 0.000 0.000 3/34560 970.0 5.058 5.058 2.930 0.000 0.000 0.000 3/34560 980.0 5.006 5.006 2.900 0.000 0.000 0.000 3/34560 990.0 4.956 4.956 2.871 0.000 0.000 0.000 3/34560 1000.0 4.906 4.906 2.842 0.000 0.000 0.000 3/34560 Thermal conductivity related properties were written into "kappa-m112120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:28:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|