----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:21:33]------------------------- 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 -2.796830394999999 2.796830394999999 5.672563785000000 b 2.796830394999999 -2.796830394999999 5.672563785000000 c 2.796830394999999 2.796830394999999 -5.672563785000000 Atomic positions (fractional): *1 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 2 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 *3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *5 Se 0.74729665303040 0.74729665303040 0.00000000000000 78.960 6 Se 0.25270334696960 0.25270334696960 0.00000000000000 78.960 7 Se 0.00270334696960 0.50270334696960 0.50000000000000 78.960 8 Se 0.49729665303040 0.99729665303040 0.50000000000000 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.593660789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.593660789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345127570000001 Atomic positions (fractional): *1 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 1 2 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 2 3 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 1 4 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 2 *5 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 6 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 7 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 8 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 *9 Se 0.50000000000000 0.50000000000000 0.24729665303040 78.960 > 5 10 Se 0.00000000000000 0.00000000000000 0.25270334696960 78.960 > 6 11 Se 0.50000000000000 0.00000000000000 0.00270334696960 78.960 > 7 12 Se 0.50000000000000 0.00000000000000 0.49729665303040 78.960 > 8 13 Se 0.00000000000000 0.00000000000000 0.74729665303040 78.960 > 5 14 Se 0.50000000000000 0.50000000000000 0.75270334696960 78.960 > 6 15 Se 0.00000000000000 0.50000000000000 0.50270334696960 78.960 > 7 16 Se 0.00000000000000 0.50000000000000 0.99729665303040 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.780982369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.780982369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345127570000001 Atomic positions (fractional): *1 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 1 10 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 2 11 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 2 12 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 2 13 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 2 14 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 2 15 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 2 16 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 2 17 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 2 18 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 2 19 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 1 20 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 1 21 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 1 22 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 1 23 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 1 24 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 1 25 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 1 26 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 1 27 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 1 28 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 2 29 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 2 30 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 2 31 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 2 32 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 2 33 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 2 34 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 2 35 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 2 36 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 2 *37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 3 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 3 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 3 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 3 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 3 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 3 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 3 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 3 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 3 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 4 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 4 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 4 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 4 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 4 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 4 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 4 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 4 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 4 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 3 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 3 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 3 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 3 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 3 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 3 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 3 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 3 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 4 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 4 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 4 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 4 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 4 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 4 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 4 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 4 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 4 *73 Se 0.16666666666667 0.16666666666667 0.24729665303040 78.960 > 5 74 Se 0.50000000000000 0.16666666666667 0.24729665303040 78.960 > 5 75 Se 0.83333333333333 0.16666666666667 0.24729665303040 78.960 > 5 76 Se 0.16666666666667 0.50000000000000 0.24729665303040 78.960 > 5 77 Se 0.50000000000000 0.50000000000000 0.24729665303040 78.960 > 5 78 Se 0.83333333333333 0.50000000000000 0.24729665303040 78.960 > 5 79 Se 0.16666666666667 0.83333333333333 0.24729665303040 78.960 > 5 80 Se 0.50000000000000 0.83333333333333 0.24729665303040 78.960 > 5 81 Se 0.83333333333333 0.83333333333333 0.24729665303040 78.960 > 5 82 Se 0.00000000000000 0.00000000000000 0.25270334696960 78.960 > 6 83 Se 0.33333333333333 0.00000000000000 0.25270334696960 78.960 > 6 84 Se 0.66666666666667 0.00000000000000 0.25270334696960 78.960 > 6 85 Se 0.00000000000000 0.33333333333333 0.25270334696960 78.960 > 6 86 Se 0.33333333333333 0.33333333333333 0.25270334696960 78.960 > 6 87 Se 0.66666666666667 0.33333333333333 0.25270334696960 78.960 > 6 88 Se 0.00000000000000 0.66666666666667 0.25270334696960 78.960 > 6 89 Se 0.33333333333333 0.66666666666667 0.25270334696960 78.960 > 6 90 Se 0.66666666666667 0.66666666666667 0.25270334696960 78.960 > 6 91 Se 0.16666666666667 0.00000000000000 0.00270334696960 78.960 > 7 92 Se 0.50000000000000 0.00000000000000 0.00270334696960 78.960 > 7 93 Se 0.83333333333333 0.00000000000000 0.00270334696960 78.960 > 7 94 Se 0.16666666666667 0.33333333333333 0.00270334696960 78.960 > 7 95 Se 0.50000000000000 0.33333333333333 0.00270334696960 78.960 > 7 96 Se 0.83333333333333 0.33333333333333 0.00270334696960 78.960 > 7 97 Se 0.16666666666667 0.66666666666667 0.00270334696960 78.960 > 7 98 Se 0.50000000000000 0.66666666666667 0.00270334696960 78.960 > 7 99 Se 0.83333333333333 0.66666666666667 0.00270334696960 78.960 > 7 100 Se 0.16666666666667 0.00000000000000 0.49729665303040 78.960 > 8 101 Se 0.50000000000000 0.00000000000000 0.49729665303040 78.960 > 8 102 Se 0.83333333333333 0.00000000000000 0.49729665303040 78.960 > 8 103 Se 0.16666666666667 0.33333333333333 0.49729665303040 78.960 > 8 104 Se 0.50000000000000 0.33333333333333 0.49729665303040 78.960 > 8 105 Se 0.83333333333333 0.33333333333333 0.49729665303040 78.960 > 8 106 Se 0.16666666666667 0.66666666666667 0.49729665303040 78.960 > 8 107 Se 0.50000000000000 0.66666666666667 0.49729665303040 78.960 > 8 108 Se 0.83333333333333 0.66666666666667 0.49729665303040 78.960 > 8 109 Se 0.00000000000000 0.00000000000000 0.74729665303040 78.960 > 5 110 Se 0.33333333333333 0.00000000000000 0.74729665303040 78.960 > 5 111 Se 0.66666666666667 0.00000000000000 0.74729665303040 78.960 > 5 112 Se 0.00000000000000 0.33333333333333 0.74729665303040 78.960 > 5 113 Se 0.33333333333333 0.33333333333333 0.74729665303040 78.960 > 5 114 Se 0.66666666666667 0.33333333333333 0.74729665303040 78.960 > 5 115 Se 0.00000000000000 0.66666666666667 0.74729665303040 78.960 > 5 116 Se 0.33333333333333 0.66666666666667 0.74729665303040 78.960 > 5 117 Se 0.66666666666667 0.66666666666667 0.74729665303040 78.960 > 5 118 Se 0.16666666666667 0.16666666666667 0.75270334696960 78.960 > 6 119 Se 0.50000000000000 0.16666666666667 0.75270334696960 78.960 > 6 120 Se 0.83333333333333 0.16666666666667 0.75270334696960 78.960 > 6 121 Se 0.16666666666667 0.50000000000000 0.75270334696960 78.960 > 6 122 Se 0.50000000000000 0.50000000000000 0.75270334696960 78.960 > 6 123 Se 0.83333333333333 0.50000000000000 0.75270334696960 78.960 > 6 124 Se 0.16666666666667 0.83333333333333 0.75270334696960 78.960 > 6 125 Se 0.50000000000000 0.83333333333333 0.75270334696960 78.960 > 6 126 Se 0.83333333333333 0.83333333333333 0.75270334696960 78.960 > 6 127 Se 0.00000000000000 0.16666666666667 0.50270334696960 78.960 > 7 128 Se 0.33333333333333 0.16666666666667 0.50270334696960 78.960 > 7 129 Se 0.66666666666667 0.16666666666667 0.50270334696960 78.960 > 7 130 Se 0.00000000000000 0.50000000000000 0.50270334696960 78.960 > 7 131 Se 0.33333333333333 0.50000000000000 0.50270334696960 78.960 > 7 132 Se 0.66666666666667 0.50000000000000 0.50270334696960 78.960 > 7 133 Se 0.00000000000000 0.83333333333333 0.50270334696960 78.960 > 7 134 Se 0.33333333333333 0.83333333333333 0.50270334696960 78.960 > 7 135 Se 0.66666666666667 0.83333333333333 0.50270334696960 78.960 > 7 136 Se 0.00000000000000 0.16666666666667 0.99729665303040 78.960 > 8 137 Se 0.33333333333333 0.16666666666667 0.99729665303040 78.960 > 8 138 Se 0.66666666666667 0.16666666666667 0.99729665303040 78.960 > 8 139 Se 0.00000000000000 0.50000000000000 0.99729665303040 78.960 > 8 140 Se 0.33333333333333 0.50000000000000 0.99729665303040 78.960 > 8 141 Se 0.66666666666667 0.50000000000000 0.99729665303040 78.960 > 8 142 Se 0.00000000000000 0.83333333333333 0.99729665303040 78.960 > 8 143 Se 0.33333333333333 0.83333333333333 0.99729665303040 78.960 > 8 144 Se 0.66666666666667 0.83333333333333 0.99729665303040 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7830659 0.0000000 0.0000000 0.0000000 7.7830659 0.0000000 0.0000000 0.0000000 7.1520891 -------------------------- Born effective charges -------------------------- 1 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 2 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 3 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 4 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 5 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 6 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 7 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 8 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.383 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.392 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:21:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:40]------------------------- 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 -2.796830394999999 2.796830394999999 5.672563785000000 b 2.796830394999999 -2.796830394999999 5.672563785000000 c 2.796830394999999 2.796830394999999 -5.672563785000000 Atomic positions (fractional): 1 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 2 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74729665303040 0.74729665303040 0.00000000000000 78.960 6 Se 0.25270334696960 0.25270334696960 0.00000000000000 78.960 7 Se 0.00270334696960 0.50270334696960 0.50000000000000 78.960 8 Se 0.49729665303040 0.99729665303040 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.780982369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.780982369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345127570000001 Atomic positions (fractional): 1 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 1 10 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 10 11 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 10 12 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 10 13 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 10 14 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 10 15 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 10 16 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 10 17 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 10 18 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 10 19 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 1 20 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 1 21 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 1 22 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 1 23 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 1 24 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 1 25 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 1 26 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 1 27 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 1 28 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 10 29 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 10 30 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 10 31 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 10 32 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 10 33 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 10 34 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 10 35 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 10 36 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24729665303040 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24729665303040 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24729665303040 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24729665303040 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24729665303040 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24729665303040 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24729665303040 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24729665303040 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24729665303040 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25270334696960 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25270334696960 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25270334696960 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25270334696960 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25270334696960 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25270334696960 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25270334696960 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25270334696960 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25270334696960 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.00270334696960 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.00270334696960 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.00270334696960 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.00270334696960 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.00270334696960 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.00270334696960 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.00270334696960 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.00270334696960 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.00270334696960 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.49729665303040 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.49729665303040 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.49729665303040 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.49729665303040 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.49729665303040 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.49729665303040 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.49729665303040 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.49729665303040 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.49729665303040 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74729665303040 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74729665303040 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74729665303040 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74729665303040 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74729665303040 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74729665303040 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74729665303040 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74729665303040 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74729665303040 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75270334696960 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75270334696960 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75270334696960 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75270334696960 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75270334696960 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75270334696960 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75270334696960 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75270334696960 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75270334696960 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.50270334696960 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.50270334696960 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.50270334696960 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.50270334696960 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.50270334696960 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.50270334696960 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.50270334696960 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.50270334696960 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.50270334696960 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.99729665303040 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.99729665303040 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.99729665303040 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.99729665303040 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.99729665303040 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.99729665303040 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.99729665303040 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.99729665303040 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.99729665303040 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.7830659 0.0000000 0.0000000 0.0000000 7.7830659 0.0000000 0.0000000 0.0000000 7.1520891 -------------------------- Born effective charges -------------------------- 1 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 2 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 3 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 4 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 5 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 6 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 7 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 8 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:21:49]------------------------- 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 -2.796830394999999 2.796830394999999 5.672563785000000 b 2.796830394999999 -2.796830394999999 5.672563785000000 c 2.796830394999999 2.796830394999999 -5.672563785000000 Atomic positions (fractional): 1 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 2 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 3 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 5 Se 0.74729665303040 0.74729665303040 0.00000000000000 78.960 6 Se 0.25270334696960 0.25270334696960 0.00000000000000 78.960 7 Se 0.00270334696960 0.50270334696960 0.50000000000000 78.960 8 Se 0.49729665303040 0.99729665303040 0.50000000000000 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.780982369999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.780982369999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.345127570000001 Atomic positions (fractional): 1 Ho 0.16666666666667 0.00000000000000 0.25000000000000 164.930 > 1 2 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 1 3 Ho 0.83333333333333 0.00000000000000 0.25000000000000 164.930 > 1 4 Ho 0.16666666666667 0.33333333333333 0.25000000000000 164.930 > 1 5 Ho 0.50000000000000 0.33333333333333 0.25000000000000 164.930 > 1 6 Ho 0.83333333333333 0.33333333333333 0.25000000000000 164.930 > 1 7 Ho 0.16666666666667 0.66666666666667 0.25000000000000 164.930 > 1 8 Ho 0.50000000000000 0.66666666666667 0.25000000000000 164.930 > 1 9 Ho 0.83333333333333 0.66666666666667 0.25000000000000 164.930 > 1 10 Ho 0.16666666666667 0.16666666666667 0.00000000000000 164.930 > 10 11 Ho 0.50000000000000 0.16666666666667 0.00000000000000 164.930 > 10 12 Ho 0.83333333333333 0.16666666666667 0.00000000000000 164.930 > 10 13 Ho 0.16666666666667 0.50000000000000 0.00000000000000 164.930 > 10 14 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 10 15 Ho 0.83333333333333 0.50000000000000 0.00000000000000 164.930 > 10 16 Ho 0.16666666666667 0.83333333333333 0.00000000000000 164.930 > 10 17 Ho 0.50000000000000 0.83333333333333 0.00000000000000 164.930 > 10 18 Ho 0.83333333333333 0.83333333333333 0.00000000000000 164.930 > 10 19 Ho 0.00000000000000 0.16666666666667 0.75000000000000 164.930 > 1 20 Ho 0.33333333333333 0.16666666666667 0.75000000000000 164.930 > 1 21 Ho 0.66666666666667 0.16666666666667 0.75000000000000 164.930 > 1 22 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 1 23 Ho 0.33333333333333 0.50000000000000 0.75000000000000 164.930 > 1 24 Ho 0.66666666666667 0.50000000000000 0.75000000000000 164.930 > 1 25 Ho 0.00000000000000 0.83333333333333 0.75000000000000 164.930 > 1 26 Ho 0.33333333333333 0.83333333333333 0.75000000000000 164.930 > 1 27 Ho 0.66666666666667 0.83333333333333 0.75000000000000 164.930 > 1 28 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 10 29 Ho 0.33333333333333 0.00000000000000 0.50000000000000 164.930 > 10 30 Ho 0.66666666666667 0.00000000000000 0.50000000000000 164.930 > 10 31 Ho 0.00000000000000 0.33333333333333 0.50000000000000 164.930 > 10 32 Ho 0.33333333333333 0.33333333333333 0.50000000000000 164.930 > 10 33 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 10 34 Ho 0.00000000000000 0.66666666666667 0.50000000000000 164.930 > 10 35 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 10 36 Ho 0.66666666666667 0.66666666666667 0.50000000000000 164.930 > 10 37 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 37 38 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 37 39 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 37 40 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 37 41 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 37 42 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 37 43 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 37 44 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 37 45 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 37 46 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 46 47 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 46 48 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 46 50 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 46 51 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 46 52 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 46 53 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 46 54 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 46 55 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 37 56 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 37 57 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 37 58 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 37 59 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 37 60 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 37 61 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 37 62 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 37 63 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 37 64 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 46 65 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 46 66 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 46 67 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 46 68 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 46 69 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 46 70 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 46 71 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 46 72 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 46 73 Se 0.16666666666667 0.16666666666667 0.24729665303040 78.960 > 73 74 Se 0.50000000000000 0.16666666666667 0.24729665303040 78.960 > 73 75 Se 0.83333333333333 0.16666666666667 0.24729665303040 78.960 > 73 76 Se 0.16666666666667 0.50000000000000 0.24729665303040 78.960 > 73 77 Se 0.50000000000000 0.50000000000000 0.24729665303040 78.960 > 73 78 Se 0.83333333333333 0.50000000000000 0.24729665303040 78.960 > 73 79 Se 0.16666666666667 0.83333333333333 0.24729665303040 78.960 > 73 80 Se 0.50000000000000 0.83333333333333 0.24729665303040 78.960 > 73 81 Se 0.83333333333333 0.83333333333333 0.24729665303040 78.960 > 73 82 Se 0.00000000000000 0.00000000000000 0.25270334696960 78.960 > 82 83 Se 0.33333333333333 0.00000000000000 0.25270334696960 78.960 > 82 84 Se 0.66666666666667 0.00000000000000 0.25270334696960 78.960 > 82 85 Se 0.00000000000000 0.33333333333333 0.25270334696960 78.960 > 82 86 Se 0.33333333333333 0.33333333333333 0.25270334696960 78.960 > 82 87 Se 0.66666666666667 0.33333333333333 0.25270334696960 78.960 > 82 88 Se 0.00000000000000 0.66666666666667 0.25270334696960 78.960 > 82 89 Se 0.33333333333333 0.66666666666667 0.25270334696960 78.960 > 82 90 Se 0.66666666666667 0.66666666666667 0.25270334696960 78.960 > 82 91 Se 0.16666666666667 0.00000000000000 0.00270334696960 78.960 > 91 92 Se 0.50000000000000 0.00000000000000 0.00270334696960 78.960 > 91 93 Se 0.83333333333333 0.00000000000000 0.00270334696960 78.960 > 91 94 Se 0.16666666666667 0.33333333333333 0.00270334696960 78.960 > 91 95 Se 0.50000000000000 0.33333333333333 0.00270334696960 78.960 > 91 96 Se 0.83333333333333 0.33333333333333 0.00270334696960 78.960 > 91 97 Se 0.16666666666667 0.66666666666667 0.00270334696960 78.960 > 91 98 Se 0.50000000000000 0.66666666666667 0.00270334696960 78.960 > 91 99 Se 0.83333333333333 0.66666666666667 0.00270334696960 78.960 > 91 100 Se 0.16666666666667 0.00000000000000 0.49729665303040 78.960 > 100 101 Se 0.50000000000000 0.00000000000000 0.49729665303040 78.960 > 100 102 Se 0.83333333333333 0.00000000000000 0.49729665303040 78.960 > 100 103 Se 0.16666666666667 0.33333333333333 0.49729665303040 78.960 > 100 104 Se 0.50000000000000 0.33333333333333 0.49729665303040 78.960 > 100 105 Se 0.83333333333333 0.33333333333333 0.49729665303040 78.960 > 100 106 Se 0.16666666666667 0.66666666666667 0.49729665303040 78.960 > 100 107 Se 0.50000000000000 0.66666666666667 0.49729665303040 78.960 > 100 108 Se 0.83333333333333 0.66666666666667 0.49729665303040 78.960 > 100 109 Se 0.00000000000000 0.00000000000000 0.74729665303040 78.960 > 73 110 Se 0.33333333333333 0.00000000000000 0.74729665303040 78.960 > 73 111 Se 0.66666666666667 0.00000000000000 0.74729665303040 78.960 > 73 112 Se 0.00000000000000 0.33333333333333 0.74729665303040 78.960 > 73 113 Se 0.33333333333333 0.33333333333333 0.74729665303040 78.960 > 73 114 Se 0.66666666666667 0.33333333333333 0.74729665303040 78.960 > 73 115 Se 0.00000000000000 0.66666666666667 0.74729665303040 78.960 > 73 116 Se 0.33333333333333 0.66666666666667 0.74729665303040 78.960 > 73 117 Se 0.66666666666667 0.66666666666667 0.74729665303040 78.960 > 73 118 Se 0.16666666666667 0.16666666666667 0.75270334696960 78.960 > 82 119 Se 0.50000000000000 0.16666666666667 0.75270334696960 78.960 > 82 120 Se 0.83333333333333 0.16666666666667 0.75270334696960 78.960 > 82 121 Se 0.16666666666667 0.50000000000000 0.75270334696960 78.960 > 82 122 Se 0.50000000000000 0.50000000000000 0.75270334696960 78.960 > 82 123 Se 0.83333333333333 0.50000000000000 0.75270334696960 78.960 > 82 124 Se 0.16666666666667 0.83333333333333 0.75270334696960 78.960 > 82 125 Se 0.50000000000000 0.83333333333333 0.75270334696960 78.960 > 82 126 Se 0.83333333333333 0.83333333333333 0.75270334696960 78.960 > 82 127 Se 0.00000000000000 0.16666666666667 0.50270334696960 78.960 > 91 128 Se 0.33333333333333 0.16666666666667 0.50270334696960 78.960 > 91 129 Se 0.66666666666667 0.16666666666667 0.50270334696960 78.960 > 91 130 Se 0.00000000000000 0.50000000000000 0.50270334696960 78.960 > 91 131 Se 0.33333333333333 0.50000000000000 0.50270334696960 78.960 > 91 132 Se 0.66666666666667 0.50000000000000 0.50270334696960 78.960 > 91 133 Se 0.00000000000000 0.83333333333333 0.50270334696960 78.960 > 91 134 Se 0.33333333333333 0.83333333333333 0.50270334696960 78.960 > 91 135 Se 0.66666666666667 0.83333333333333 0.50270334696960 78.960 > 91 136 Se 0.00000000000000 0.16666666666667 0.99729665303040 78.960 > 100 137 Se 0.33333333333333 0.16666666666667 0.99729665303040 78.960 > 100 138 Se 0.66666666666667 0.16666666666667 0.99729665303040 78.960 > 100 139 Se 0.00000000000000 0.50000000000000 0.99729665303040 78.960 > 100 140 Se 0.33333333333333 0.50000000000000 0.99729665303040 78.960 > 100 141 Se 0.66666666666667 0.50000000000000 0.99729665303040 78.960 > 100 142 Se 0.00000000000000 0.83333333333333 0.99729665303040 78.960 > 100 143 Se 0.33333333333333 0.83333333333333 0.99729665303040 78.960 > 100 144 Se 0.66666666666667 0.83333333333333 0.99729665303040 78.960 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.7830659 0.0000000 0.0000000 0.0000000 7.7830659 0.0000000 0.0000000 0.0000000 7.1520891 -------------------------- Born effective charges -------------------------- 1 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 2 Ho 4.5029899 0.0000000 0.0000000 0.0000000 4.5029899 0.0000000 0.0000000 0.0000000 3.6329071 3 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 4 Li 1.2081889 0.0000000 0.0000000 0.0000000 1.2081889 0.0000000 0.0000000 0.0000000 1.3495270 5 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 6 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 7 Se -1.7552544 0.0000000 0.0000000 0.0000000 -3.9559244 0.0000000 0.0000000 0.0000000 -2.4912171 8 Se -3.9559244 0.0000000 0.0000000 0.0000000 -1.7552544 0.0000000 0.0000000 0.0000000 -2.4912171 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 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: 0.74, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 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 1.862 ( -0.000 -0.000 -0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 -0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 -0.000) 0.000 2.791 ( 0.000 0.000 -0.000) 0.000 4.089 ( 0.000 -0.000 0.000) 0.000 4.365 ( 0.000 -0.000 0.000) 0.000 4.426 ( 0.000 0.000 -0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 -0.000 -0.000) 0.000 5.140 ( -0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 -0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.717 ( -0.000 0.000 -0.000) 0.000 5.717 ( 0.000 0.000 -0.000) 0.000 5.776 ( 0.000 0.000 -0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 13.729 13.729 0.000) 19.415 0.805 ( 19.548 19.548 0.000) 27.645 1.178 ( 28.067 28.067 0.000) 39.693 2.040 ( 7.579 7.579 0.000) 10.718 2.106 ( 5.369 5.369 0.000) 7.593 2.106 ( 9.287 9.287 0.000) 13.134 2.162 ( 4.005 4.005 0.000) 5.664 2.321 ( 10.927 10.927 0.000) 15.453 2.509 ( 5.077 5.077 0.000) 7.180 2.794 ( 0.266 0.266 0.000) 0.376 4.138 ( 2.281 2.281 0.000) 3.226 4.311 ( -2.091 -2.091 0.000) 2.957 4.363 ( -2.676 -2.676 0.000) 3.785 4.600 ( 0.324 0.324 0.000) 0.458 4.658 ( -0.180 -0.180 0.000) 0.254 5.059 ( -2.916 -2.916 0.000) 4.124 5.192 ( 0.094 0.094 0.000) 0.133 5.351 ( 4.443 4.443 0.000) 6.283 5.430 ( -0.999 -0.999 0.000) 1.413 5.543 ( 4.571 4.571 0.000) 6.465 5.877 ( 8.093 8.093 0.000) 11.445 5.952 ( 8.223 8.223 0.000) 11.629 5.965 ( 9.786 9.786 0.000) 13.839 8.071 ( -3.046 -3.046 0.000) 4.307 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 12.061 12.061 0.000) 17.057 1.510 ( 15.043 15.043 0.000) 21.274 2.176 ( 21.609 21.609 0.000) 30.559 2.219 ( 1.104 1.104 0.000) 1.561 2.221 ( 1.354 1.354 0.000) 1.914 2.494 ( 11.130 11.130 0.000) 15.740 2.573 ( 11.633 11.633 0.000) 16.452 2.781 ( 8.004 8.004 0.000) 11.319 2.826 ( 1.535 1.535 0.000) 2.171 2.826 ( 12.852 12.852 0.000) 18.176 4.246 ( -0.873 -0.873 0.000) 1.235 4.255 ( 3.474 3.474 0.000) 4.913 4.256 ( -2.279 -2.279 0.000) 3.224 4.617 ( 0.382 0.382 0.000) 0.540 4.678 ( 1.448 1.448 0.000) 2.048 4.948 ( -2.476 -2.476 0.000) 3.502 5.236 ( 2.363 2.363 0.000) 3.341 5.347 ( -3.100 -3.100 0.000) 4.383 5.562 ( 5.830 5.830 0.000) 8.245 5.764 ( 6.223 6.223 0.000) 8.800 6.344 ( 10.436 10.436 0.000) 14.758 6.362 ( 16.019 16.019 0.000) 22.654 6.525 ( 17.361 17.361 0.000) 24.552 7.944 ( -3.088 -3.088 0.000) 4.367 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 9.155 9.155 0.000) 12.947 1.900 ( 3.928 3.928 0.000) 5.555 2.186 ( -2.751 -2.751 0.000) 3.890 2.204 ( -1.568 -1.568 0.000) 2.217 2.855 ( 11.953 11.953 0.000) 16.904 2.918 ( 9.402 9.402 0.000) 13.296 2.956 ( 5.384 5.384 0.000) 7.614 2.963 ( 7.387 7.387 0.000) 10.447 3.102 ( 8.015 8.015 0.000) 11.336 3.254 ( 8.186 8.186 0.000) 11.576 4.204 ( -0.296 -0.296 0.000) 0.418 4.239 ( 0.229 0.229 0.000) 0.324 4.405 ( 3.819 3.819 0.000) 5.401 4.617 ( -0.421 -0.421 0.000) 0.595 4.778 ( 3.467 3.467 0.000) 4.903 4.877 ( -0.927 -0.927 0.000) 1.311 5.202 ( -3.728 -3.728 0.000) 5.273 5.332 ( 1.400 1.400 0.000) 1.980 5.803 ( 6.195 6.195 0.000) 8.760 6.007 ( 5.371 5.371 0.000) 7.596 6.737 ( 9.431 9.431 0.000) 13.338 7.066 ( 17.696 17.696 0.000) 25.027 7.228 ( 16.318 16.318 0.000) 23.078 7.800 ( -4.813 -4.813 0.000) 6.807 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 5.394 5.394 0.000) 7.629 1.916 ( -1.489 -1.489 0.000) 2.106 2.072 ( -1.758 -1.758 0.000) 2.486 2.108 ( -2.786 -2.786 0.000) 3.940 3.126 ( 2.889 2.889 0.000) 4.086 3.144 ( 1.890 1.890 0.000) 2.673 3.174 ( 3.930 3.930 0.000) 5.557 3.187 ( 3.537 3.537 0.000) 5.002 3.388 ( 5.166 5.166 0.000) 7.306 3.457 ( 1.809 1.809 0.000) 2.559 4.220 ( 0.783 0.783 0.000) 1.108 4.243 ( -0.213 -0.213 0.000) 0.301 4.530 ( 2.224 2.224 0.000) 3.146 4.588 ( -0.987 -0.987 0.000) 1.396 4.874 ( 0.674 0.674 0.000) 0.953 4.896 ( 0.875 0.875 0.000) 1.237 5.135 ( 1.987 1.987 0.000) 2.810 5.289 ( -3.537 -3.537 0.000) 5.001 6.030 ( 4.707 4.707 0.000) 6.657 6.129 ( 0.227 0.227 0.000) 0.322 7.125 ( 10.323 10.323 0.000) 14.599 7.525 ( -9.029 -9.029 0.000) 12.769 7.623 ( 8.781 8.781 0.000) 12.419 7.690 ( 5.605 5.605 0.000) 7.926 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 -13.537 -6.378) 14.964 0.982 ( 0.000 -12.888 -15.291) 19.998 1.808 ( 0.000 -33.933 -5.463) 34.370 1.922 ( 0.000 -3.623 1.665) 3.987 2.155 ( 0.000 -7.072 0.877) 7.126 2.246 ( -0.000 -9.416 5.703) 11.008 2.379 ( 0.000 -10.131 -0.535) 10.145 2.437 ( 0.000 -13.502 4.040) 14.093 2.594 ( 0.000 -18.205 -2.235) 18.342 2.866 ( -0.000 -11.377 7.459) 13.604 4.112 ( -0.000 0.885 3.081) 3.206 4.314 ( 0.000 3.491 -3.260) 4.776 4.434 ( 0.000 1.088 -2.694) 2.906 4.640 ( 0.000 -2.955 -1.530) 3.327 4.731 ( 0.000 0.396 -1.962) 2.001 5.089 ( -0.000 -1.726 1.562) 2.328 5.115 ( -0.000 0.451 0.969) 1.069 5.457 ( 0.000 -0.527 -0.334) 0.623 5.561 ( 0.000 -4.967 1.879) 5.311 5.611 ( 0.000 -8.637 -0.245) 8.641 5.721 ( -0.000 -0.894 0.906) 1.273 5.816 ( 0.000 -0.991 -0.841) 1.299 6.314 ( 0.000 -20.997 -0.432) 21.002 7.840 ( -0.000 0.648 10.420) 10.440 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 9.010 -9.010 -17.425) 21.587 0.895 ( 17.618 -17.618 -7.502) 26.020 1.272 ( 24.245 -24.245 -8.635) 35.358 1.989 ( 6.173 -6.173 5.624) 10.384 2.039 ( 8.157 -8.157 0.029) 11.536 2.114 ( 5.611 -5.611 4.323) 9.036 2.176 ( 9.243 -9.243 -1.181) 13.125 2.325 ( 9.509 -9.509 -0.817) 13.472 2.372 ( 9.094 -9.094 4.988) 13.794 2.747 ( 1.108 -1.108 4.617) 4.875 4.139 ( -3.810 3.810 2.335) 5.873 4.356 ( -2.829 2.829 -3.766) 5.495 4.448 ( -0.578 0.578 -1.142) 1.404 4.584 ( 0.817 -0.817 1.183) 1.654 4.798 ( -8.443 8.443 -11.233) 16.394 5.038 ( -2.357 2.357 2.284) 4.041 5.169 ( 0.783 -0.783 1.426) 1.805 5.342 ( 2.328 -2.328 0.379) 3.314 5.443 ( -0.219 0.219 -0.978) 1.026 5.538 ( 4.286 -4.286 0.434) 6.077 5.850 ( 7.652 -7.652 1.939) 10.995 5.942 ( 9.096 -9.096 1.807) 12.990 5.983 ( 9.009 -9.009 -2.475) 12.979 7.824 ( 6.603 -6.603 17.766) 20.071 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 11.520 5.807 -7.818) 15.085 1.358 ( 9.003 22.470 -4.073) 24.546 2.119 ( 4.393 8.012 3.225) 9.689 2.247 ( 5.246 2.080 -0.972) 5.727 2.312 ( 3.300 0.370 2.613) 4.225 2.410 ( 9.210 0.702 -2.043) 9.460 2.629 ( 8.171 8.821 0.848) 12.053 2.723 ( 7.698 8.269 -0.871) 11.331 3.003 ( 16.407 2.572 -0.531) 16.615 3.121 ( 16.500 -3.779 6.123) 18.001 4.120 ( 1.844 -1.042 4.563) 5.030 4.245 ( -2.070 -0.989 -1.881) 2.966 4.427 ( 0.346 0.643 -4.406) 4.466 4.651 ( 0.598 -0.385 -1.234) 1.424 4.785 ( 6.941 -4.660 0.766) 8.395 5.024 ( 1.277 -5.429 -1.235) 5.712 5.195 ( 1.486 2.799 2.043) 3.770 5.403 ( -0.460 -5.394 -0.291) 5.421 5.582 ( 2.782 0.657 0.826) 2.976 5.737 ( 4.325 5.825 0.160) 7.257 6.054 ( 3.083 21.042 0.328) 21.269 6.144 ( 4.571 22.715 0.855) 23.187 6.758 ( 18.325 4.667 0.088) 18.910 7.800 ( -5.111 2.579 2.480) 6.239 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 7.591 6.217 -4.014) 10.601 1.919 ( 4.903 12.727 -2.346) 13.839 2.161 ( -0.151 -3.349 3.247) 4.667 2.226 ( -2.042 -4.656 2.566) 5.694 2.528 ( -1.814 10.857 -1.868) 11.165 2.623 ( 0.752 21.675 -0.642) 21.698 2.963 ( 4.041 9.044 -1.461) 10.013 2.987 ( 1.909 7.641 -1.977) 8.120 3.265 ( 3.804 2.755 1.267) 4.865 3.334 ( 9.871 -2.504 3.765) 10.857 4.123 ( 0.653 -0.982 4.954) 5.092 4.204 ( -0.850 -0.122 -0.227) 0.888 4.477 ( 0.801 2.871 -3.629) 4.696 4.658 ( 0.161 -0.244 -1.784) 1.808 4.814 ( 3.145 -1.662 1.148) 3.738 4.961 ( 1.669 -3.672 -3.106) 5.091 5.246 ( -0.544 -1.463 2.127) 2.638 5.278 ( -1.018 -2.624 0.577) 2.873 5.726 ( 1.269 8.692 -0.040) 8.784 5.943 ( 1.671 7.211 0.148) 7.403 6.564 ( 1.771 22.553 -3.892) 22.955 6.752 ( 1.935 27.983 2.135) 28.131 7.200 ( 10.316 9.838 3.855) 14.767 7.750 ( -3.983 1.780 -1.512) 4.617 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 3.104 5.771 -0.723) 6.592 1.965 ( -2.004 -3.239 -1.407) 4.061 2.083 ( 0.261 -3.501 1.584) 3.852 2.116 ( -1.305 -2.614 0.655) 2.994 2.852 ( -2.119 19.999 -1.402) 20.160 3.035 ( 0.627 14.406 -0.185) 14.420 3.090 ( -5.286 6.056 -3.195) 8.650 3.138 ( -2.251 7.370 -1.767) 7.906 3.268 ( -7.866 4.029 2.435) 9.167 3.362 ( -4.540 -0.287 1.944) 4.947 4.120 ( -0.896 0.944 5.504) 5.655 4.198 ( 0.652 -0.543 1.867) 2.051 4.557 ( -0.276 3.984 -3.498) 5.309 4.637 ( -1.277 -0.590 -3.308) 3.595 4.851 ( -0.438 1.841 1.934) 2.706 4.941 ( 0.877 -0.847 -2.770) 3.027 5.178 ( 1.856 -3.007 0.316) 3.548 5.227 ( -2.673 -0.847 1.933) 3.405 5.925 ( -1.108 9.333 0.084) 9.399 6.041 ( -4.092 4.597 -0.789) 6.205 6.970 ( -2.507 18.730 -5.334) 19.635 7.139 ( -13.073 17.326 -2.254) 21.822 7.452 ( -2.652 7.560 9.894) 12.731 7.771 ( 2.390 1.786 -2.820) 4.106 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 -2.557 -1.267) 2.854 1.564 ( 0.000 -2.702 -3.692) 4.575 2.013 ( 0.000 -1.352 0.322) 1.390 2.269 ( -0.000 -0.616 2.409) 2.487 2.368 ( 0.000 -2.425 0.222) 2.435 2.626 ( 0.000 -3.537 0.431) 3.563 2.659 ( 0.000 -2.591 0.020) 2.591 2.713 ( 0.000 -4.758 -0.291) 4.766 3.208 ( 0.000 -7.330 2.696) 7.810 3.305 ( 0.000 -5.409 -2.463) 5.943 4.125 ( 0.000 -1.473 0.391) 1.524 4.277 ( 0.000 0.318 -0.182) 0.366 4.474 ( -0.000 -1.339 1.044) 1.698 4.665 ( 0.000 0.947 -1.004) 1.380 4.989 ( 0.000 -4.607 0.336) 4.620 5.089 ( -0.000 -0.048 0.316) 0.319 5.317 ( 0.000 -5.867 -1.748) 6.122 5.482 ( 0.000 -0.223 -0.084) 0.239 5.560 ( -0.000 0.112 2.744) 2.746 5.740 ( 0.000 -0.395 0.148) 0.422 5.778 ( -0.000 1.116 -0.480) 1.215 5.857 ( 0.000 -0.277 -0.113) 0.299 6.983 ( 0.000 -6.369 -1.421) 6.525 7.657 ( -0.000 0.537 1.896) 1.971 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 19.290 -7.012 -4.617) 21.037 1.507 ( 7.277 -5.698 -8.435) 12.513 2.048 ( 3.103 -5.407 2.925) 6.886 2.235 ( -2.701 -5.379 1.585) 6.225 2.264 ( 8.150 -2.311 1.882) 8.678 2.436 ( 0.104 -7.909 0.469) 7.923 2.633 ( 9.897 -11.868 -1.268) 15.505 2.710 ( 9.090 -8.619 2.059) 12.695 2.966 ( 0.746 -15.064 5.069) 15.911 3.077 ( -0.405 -17.169 -4.290) 17.701 4.056 ( -1.857 -2.191 1.043) 3.056 4.275 ( -2.003 2.005 -0.155) 2.838 4.455 ( 1.494 -1.304 1.568) 2.528 4.683 ( -0.739 0.413 -0.842) 1.194 4.790 ( -3.933 -5.383 -1.662) 6.871 5.062 ( -5.915 -4.241 -1.569) 7.445 5.138 ( 3.060 -0.340 2.304) 3.845 5.410 ( -5.728 0.180 -0.323) 5.740 5.563 ( 2.715 -1.983 0.807) 3.457 5.730 ( 4.435 -4.930 0.402) 6.643 6.030 ( 22.612 -5.385 1.747) 23.310 6.126 ( 19.922 -3.542 0.851) 20.252 6.796 ( 4.735 -16.665 -4.212) 17.830 7.703 ( 4.388 -0.829 6.375) 7.783 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 6.556 -6.556 -10.787) 14.224 1.680 ( 12.712 -12.712 -6.735) 19.197 2.036 ( 2.601 -2.601 5.866) 6.924 2.133 ( 4.727 -4.727 1.848) 6.935 2.198 ( 14.585 -14.585 0.757) 20.640 2.610 ( 10.331 -10.331 1.610) 14.699 2.632 ( 13.431 -13.431 -1.171) 19.030 2.682 ( 7.862 -7.862 3.691) 11.715 2.701 ( 10.087 -10.087 -2.952) 14.567 2.806 ( 8.229 -8.229 2.068) 11.820 4.012 ( -0.290 0.290 1.015) 1.095 4.278 ( -2.592 2.592 -0.153) 3.668 4.470 ( 1.951 -1.951 1.067) 2.958 4.628 ( 1.266 -1.266 0.851) 1.982 4.744 ( -1.756 1.756 -4.153) 4.839 4.943 ( -0.041 0.041 1.065) 1.067 5.203 ( 0.869 -0.869 -0.407) 1.295 5.318 ( -2.088 2.088 0.963) 3.106 5.579 ( 5.376 -5.376 -0.867) 7.653 5.723 ( 6.101 -6.101 1.727) 8.799 6.237 ( 14.683 -14.683 3.594) 21.073 6.359 ( 15.073 -15.073 5.530) 22.022 6.591 ( 13.323 -13.323 -10.492) 21.565 7.751 ( 4.944 -4.944 9.051) 11.437 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -3.020 22.469 1.436) 22.717 1.585 ( -1.931 3.698 3.147) 5.225 2.147 ( -4.148 6.132 -0.938) 7.462 2.249 ( 1.989 0.078 -1.255) 2.353 2.315 ( -1.837 0.300 -0.413) 1.906 2.523 ( -1.901 -3.632 -0.607) 4.144 2.806 ( -4.848 8.552 1.214) 9.906 2.827 ( -2.704 9.230 -1.185) 9.690 3.214 ( -7.547 0.516 -2.718) 8.038 3.304 ( -5.488 -0.111 2.643) 6.093 4.097 ( -1.332 -2.377 -0.407) 2.754 4.253 ( 0.395 -2.118 0.164) 2.160 4.481 ( -1.011 1.015 -0.834) 1.657 4.666 ( 0.728 0.158 0.865) 1.142 4.894 ( -3.381 -6.522 0.011) 7.346 5.125 ( -1.315 1.280 2.416) 3.034 5.162 ( -1.755 -7.109 -2.395) 7.704 5.403 ( 0.335 -6.417 0.249) 6.431 5.584 ( -0.400 4.152 -0.668) 4.225 5.800 ( -1.893 6.271 -0.073) 6.551 6.120 ( -3.358 25.406 0.368) 25.630 6.159 ( 0.264 24.233 -1.388) 24.274 7.034 ( -6.500 4.919 1.609) 8.309 7.692 ( 0.977 3.226 -1.637) 3.747 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -6.083 6.010 7.699) 11.506 1.869 ( -7.686 13.322 5.012) 16.176 2.057 ( -0.565 1.281 -5.264) 5.447 2.183 ( -1.531 -2.563 -2.060) 3.627 2.474 ( -7.307 12.479 -1.889) 14.584 2.647 ( 0.154 19.589 0.985) 19.614 2.845 ( -9.992 10.565 0.414) 14.548 2.878 ( -10.496 6.882 -3.525) 13.036 2.999 ( -11.667 3.320 -1.489) 12.222 3.076 ( -17.094 0.674 2.885) 17.349 4.025 ( -1.447 -0.876 -0.674) 1.821 4.234 ( 1.798 -1.950 0.220) 2.661 4.503 ( -1.408 3.273 -0.702) 3.632 4.667 ( -1.467 -0.678 -0.398) 1.664 4.746 ( -2.227 -0.192 2.395) 3.276 4.973 ( -2.662 -2.607 0.785) 3.807 5.199 ( 0.630 2.394 -1.462) 2.875 5.293 ( 0.921 -5.385 -0.087) 5.464 5.676 ( -3.885 7.785 0.377) 8.709 5.848 ( -5.948 6.481 -1.315) 8.895 6.505 ( -12.002 22.513 -3.657) 25.773 6.561 ( -6.398 23.630 -2.204) 24.579 6.915 ( -16.337 6.601 6.244) 18.694 7.798 ( 0.303 4.167 -4.035) 5.809 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.000 10.047 3.549) 10.655 1.238 ( -0.000 12.305 9.698) 15.667 1.988 ( -0.000 2.826 -1.055) 3.016 2.286 ( -0.000 5.647 -0.018) 5.647 2.306 ( -0.000 11.223 0.945) 11.263 2.408 ( -0.000 10.021 -2.674) 10.372 2.563 ( -0.000 7.724 -0.382) 7.733 2.596 ( -0.000 6.009 0.032) 6.009 2.977 ( -0.000 16.824 1.322) 16.875 3.165 ( -0.000 16.402 -8.022) 18.259 4.132 ( 0.000 2.040 -3.590) 4.129 4.258 ( -0.000 -2.160 2.597) 3.378 4.422 ( -0.000 0.092 4.018) 4.019 4.657 ( -0.000 0.162 1.146) 1.158 4.854 ( -0.000 9.371 -1.163) 9.443 5.105 ( 0.000 -0.483 -0.653) 0.813 5.153 ( -0.000 4.608 0.313) 4.619 5.469 ( -0.000 0.639 0.213) 0.674 5.629 ( 0.000 2.029 -2.885) 3.527 5.737 ( 0.000 0.684 -0.600) 0.910 5.747 ( -0.000 3.746 0.582) 3.791 5.836 ( -0.000 0.967 0.553) 1.114 6.710 ( -0.000 17.741 0.280) 17.743 7.770 ( 0.000 -5.060 -3.209) 5.992 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 10.421 7.941 3.129) 13.471 1.501 ( 16.318 5.568 2.976) 17.497 2.183 ( 11.067 1.860 -1.936) 11.388 2.303 ( -1.279 -1.356 -2.070) 2.785 2.308 ( -2.160 -0.551 -0.443) 2.273 2.490 ( -3.781 0.573 3.192) 4.982 2.779 ( 8.730 4.932 0.704) 10.051 2.827 ( 8.161 2.330 1.136) 8.563 3.218 ( 1.868 4.431 0.197) 4.812 3.394 ( -2.939 9.013 -7.171) 11.887 4.152 ( -1.533 0.921 -3.656) 4.069 4.212 ( -0.781 -1.178 3.076) 3.385 4.439 ( 0.978 0.467 2.766) 2.970 4.660 ( -0.093 0.380 0.884) 0.966 4.906 ( -7.099 3.905 -1.015) 8.165 5.055 ( -4.937 1.623 2.535) 5.782 5.220 ( 0.317 0.555 -1.856) 1.963 5.397 ( -6.420 0.045 0.249) 6.425 5.602 ( 2.588 -0.578 -0.782) 2.765 5.800 ( 6.735 1.757 0.073) 6.961 6.103 ( 21.899 1.997 0.883) 22.008 6.185 ( 27.416 -0.963 -0.753) 27.443 7.042 ( 5.761 9.522 -1.667) 11.253 7.700 ( 2.520 -4.362 0.571) 5.070 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 5.353 3.723 0.254) 6.526 1.961 ( 10.651 -0.203 1.597) 10.772 2.125 ( -1.617 -5.336 -3.067) 6.363 2.181 ( -4.677 -0.896 -1.448) 4.977 2.476 ( 11.532 -2.892 4.110) 12.579 2.644 ( 21.665 1.217 -0.057) 21.700 2.959 ( 7.512 -4.746 2.478) 9.225 2.979 ( 8.589 -2.571 1.115) 9.034 3.207 ( 2.489 -9.320 -0.309) 9.652 3.389 ( -2.209 -4.795 -4.084) 6.675 4.114 ( -0.401 -1.538 -4.724) 4.984 4.204 ( -0.203 0.887 0.546) 1.061 4.480 ( 3.225 -0.335 2.286) 3.968 4.652 ( -0.793 -0.968 2.870) 3.131 4.837 ( -1.358 -0.572 -2.247) 2.687 4.983 ( -3.588 -0.007 3.229) 4.827 5.218 ( 1.431 -2.126 -2.266) 3.421 5.274 ( -6.149 1.011 -0.036) 6.231 5.727 ( 9.700 -1.049 0.017) 9.757 5.926 ( 6.635 -3.436 0.479) 7.487 6.566 ( 21.741 -2.216 3.684) 22.162 6.676 ( 27.524 -8.728 0.755) 28.885 7.280 ( 9.322 -2.238 -7.716) 12.306 7.708 ( 4.112 -0.908 3.973) 5.790 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 3.319 -3.319 -3.959) 6.140 1.939 ( -0.431 0.431 2.811) 2.876 2.089 ( 1.593 -1.593 -1.081) 2.498 2.106 ( -1.561 1.561 0.478) 2.259 2.761 ( 12.083 -12.083 0.624) 17.099 2.879 ( 10.498 -10.498 4.824) 15.611 3.008 ( 7.322 -7.322 0.885) 10.392 3.029 ( 7.608 -7.608 -0.720) 10.783 3.129 ( 7.415 -7.415 -2.295) 10.734 3.167 ( 8.505 -8.505 0.153) 12.028 4.096 ( 1.279 -1.279 -5.675) 5.957 4.215 ( -0.821 0.821 -0.889) 1.462 4.533 ( 2.450 -2.450 2.208) 4.109 4.609 ( 0.829 -0.829 3.942) 4.113 4.832 ( 1.261 -1.261 -2.767) 3.292 4.936 ( 0.630 -0.630 2.309) 2.475 5.211 ( -2.226 2.226 -0.639) 3.212 5.215 ( -0.649 0.649 -0.512) 1.051 5.853 ( 6.530 -6.530 -1.272) 9.322 5.931 ( 6.005 -6.005 2.074) 8.742 6.795 ( 16.085 -16.085 3.367) 22.995 6.843 ( 14.950 -14.950 5.463) 21.836 7.333 ( 8.617 -8.617 -12.987) 17.809 7.769 ( 3.046 -3.046 5.554) 7.029 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -12.006 7.096 12.450) 18.695 1.155 ( -11.074 23.686 5.974) 26.821 1.869 ( -27.780 8.097 2.707) 29.062 2.075 ( -5.565 10.270 -2.565) 11.959 2.179 ( -6.396 2.158 -1.359) 6.886 2.255 ( -6.185 4.543 -1.071) 7.748 2.450 ( -12.683 7.409 -1.238) 14.741 2.552 ( -10.249 8.650 -1.655) 13.513 2.623 ( -18.224 3.569 0.183) 18.571 2.839 ( -9.721 -1.973 -4.921) 11.073 4.097 ( 0.111 -1.062 -4.113) 4.250 4.295 ( 2.933 -1.656 2.465) 4.174 4.433 ( 0.788 -0.092 3.781) 3.864 4.624 ( -2.658 -0.929 0.784) 2.923 4.702 ( 0.380 -2.187 2.253) 3.163 5.013 ( 0.276 -4.257 -0.521) 4.298 5.173 ( -0.567 2.809 -1.647) 3.306 5.406 ( -0.585 -4.203 -0.476) 4.270 5.493 ( -5.605 0.072 0.342) 5.616 5.638 ( -5.339 4.884 -0.648) 7.265 5.972 ( -5.237 17.817 -2.305) 18.713 6.039 ( -5.033 17.144 0.441) 17.873 6.351 ( -21.516 3.505 0.539) 21.806 7.873 ( 1.419 2.455 -8.416) 8.881 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -0.000 19.039 -0.000) 19.039 0.396 ( -0.000 19.743 -0.000) 19.743 0.933 ( -0.000 45.088 -0.000) 45.088 1.886 ( -0.000 2.239 -0.000) 2.239 2.050 ( -0.000 4.410 -0.000) 4.410 2.059 ( -0.000 17.751 -0.000) 17.751 2.159 ( -0.000 7.759 -0.000) 7.759 2.171 ( -0.000 8.309 -0.000) 8.309 2.458 ( -0.000 4.520 -0.000) 4.520 2.823 ( -0.000 3.756 -0.000) 3.756 4.115 ( -0.000 2.538 -0.000) 2.538 4.334 ( 0.000 -2.793 0.000) 2.793 4.392 ( 0.000 -3.113 0.000) 3.113 4.601 ( -0.000 0.747 -0.000) 0.747 4.668 ( -0.000 0.818 -0.000) 0.818 5.124 ( 0.000 -2.392 0.000) 2.392 5.136 ( 0.000 -0.387 0.000) 0.387 5.396 ( -0.000 10.064 -0.000) 10.064 5.444 ( -0.000 0.303 -0.000) 0.303 5.492 ( -0.000 4.550 -0.000) 4.550 5.722 ( -0.000 0.451 -0.000) 0.451 5.783 ( -0.000 0.765 -0.000) 0.765 5.939 ( -0.000 15.201 -0.000) 15.201 8.094 ( 0.000 -4.685 0.000) 4.685 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 8.283 16.032 -0.000) 18.045 1.089 ( 25.821 12.273 0.000) 28.590 1.834 ( 10.006 31.056 -0.000) 32.628 2.105 ( 13.754 3.061 0.000) 14.090 2.195 ( 2.039 5.269 -0.000) 5.649 2.270 ( 0.285 6.249 -0.000) 6.255 2.459 ( 4.722 16.162 -0.000) 16.837 2.598 ( 6.531 2.573 0.000) 7.020 2.609 ( 8.361 19.140 -0.000) 20.886 2.905 ( -5.412 11.382 -0.000) 12.603 4.200 ( 1.824 3.148 -0.000) 3.639 4.267 ( -0.853 -1.367 0.000) 1.612 4.301 ( -1.910 -3.188 0.000) 3.716 4.616 ( -0.329 1.053 -0.000) 1.103 4.690 ( -2.266 3.746 -0.000) 4.378 5.017 ( -4.487 -1.211 -0.000) 4.647 5.194 ( 2.416 0.752 0.000) 2.530 5.413 ( -3.300 -0.727 -0.000) 3.380 5.489 ( -0.577 7.011 -0.000) 7.035 5.645 ( 5.190 5.194 -0.000) 7.342 6.006 ( 17.525 2.712 0.000) 17.733 6.026 ( 17.691 7.315 0.000) 19.144 6.352 ( 3.930 21.672 -0.000) 22.025 7.971 ( 0.039 -6.662 0.000) 6.662 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 8.848 11.739 -0.000) 14.700 1.741 ( 14.617 9.375 0.000) 17.365 2.217 ( 0.281 -0.394 0.000) 0.484 2.252 ( -3.795 1.470 -0.000) 4.070 2.508 ( 14.715 6.335 0.000) 16.021 2.582 ( 20.455 2.293 0.000) 20.583 2.826 ( 8.926 5.576 0.000) 10.525 2.844 ( 6.487 9.982 -0.000) 11.905 3.090 ( -4.299 16.779 -0.000) 17.321 3.103 ( 6.559 13.587 -0.000) 15.088 4.219 ( -1.234 -1.380 0.000) 1.851 4.223 ( 1.314 -1.220 0.000) 1.793 4.343 ( 2.018 4.816 -0.000) 5.222 4.624 ( -0.287 0.125 -0.000) 0.313 4.743 ( -0.436 4.648 -0.000) 4.669 4.918 ( -3.311 -0.497 -0.000) 3.348 5.282 ( 3.147 1.869 0.000) 3.660 5.292 ( -5.159 -2.329 -0.000) 5.660 5.670 ( 6.436 4.412 0.000) 7.803 5.878 ( 7.159 4.926 0.000) 8.690 6.461 ( 18.784 3.787 0.000) 19.162 6.645 ( 23.782 11.543 0.000) 26.436 6.932 ( 11.826 19.896 -0.000) 23.145 7.848 ( -0.063 -6.236 0.000) 6.236 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 6.984 7.528 -0.000) 10.269 1.950 ( -1.559 1.374 -0.000) 2.078 2.141 ( -4.970 -1.815 -0.000) 5.292 2.161 ( -2.278 -2.515 0.000) 3.393 2.881 ( 19.945 -2.034 0.000) 20.048 3.003 ( 14.819 2.547 0.000) 15.036 3.081 ( 5.141 2.085 0.000) 5.547 3.086 ( 5.702 3.731 0.000) 6.815 3.333 ( -0.474 9.971 -0.000) 9.982 3.373 ( 5.031 1.961 0.000) 5.400 4.204 ( 0.613 0.246 0.000) 0.660 4.235 ( 1.055 -0.459 0.000) 1.150 4.474 ( 3.050 2.721 0.000) 4.088 4.605 ( -0.750 -0.894 0.000) 1.167 4.851 ( 2.660 3.030 -0.000) 4.031 4.878 ( -1.122 0.821 -0.000) 1.390 5.157 ( -3.865 -0.388 -0.000) 3.884 5.323 ( 0.148 -2.433 0.000) 2.437 5.898 ( 8.225 3.134 0.000) 8.802 6.073 ( 5.099 0.836 0.000) 5.167 6.872 ( 15.129 4.589 0.000) 15.810 7.282 ( 21.529 1.322 0.000) 21.569 7.505 ( 12.096 10.388 0.000) 15.944 7.696 ( -4.377 -3.269 -0.000) 5.463 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -3.649 -2.894 -0.000) 4.657 1.879 ( 2.894 3.649 -0.000) 4.657 2.072 ( -1.294 0.166 0.000) 1.305 2.072 ( -0.166 1.294 0.000) 1.305 3.115 ( 3.110 -5.633 0.000) 6.435 3.115 ( 5.633 -3.110 0.000) 6.435 3.195 ( 2.284 -2.302 0.000) 3.243 3.195 ( 2.302 -2.284 0.000) 3.243 3.421 ( 3.503 -3.664 0.000) 5.069 3.421 ( 3.664 -3.503 0.000) 5.069 4.230 ( 0.027 -0.716 0.000) 0.717 4.230 ( 0.716 -0.027 0.000) 0.717 4.560 ( -0.881 -1.847 0.000) 2.047 4.560 ( 1.847 0.881 0.000) 2.047 4.894 ( -0.463 -0.094 0.000) 0.473 4.894 ( 0.094 0.463 0.000) 0.473 5.203 ( -3.604 -3.899 0.000) 5.309 5.203 ( 3.899 3.604 0.000) 5.309 6.077 ( 0.154 -5.298 0.000) 5.300 6.077 ( 5.298 -0.154 0.000) 5.300 7.255 ( -1.200 -16.126 0.000) 16.171 7.255 ( 16.126 1.200 0.000) 16.171 7.723 ( 0.744 -0.921 0.000) 1.184 7.723 ( 0.921 -0.744 0.000) 1.184 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 -13.077 -11.332) 17.304 0.741 ( 0.000 -12.270 -19.926) 23.401 1.066 ( 0.000 -36.800 -12.699) 38.930 1.854 ( -0.000 -2.916 2.573) 3.889 2.007 ( 0.000 -15.187 5.232) 16.063 2.027 ( 0.000 -5.209 1.997) 5.578 2.114 ( 0.000 -11.866 3.069) 12.257 2.199 ( 0.000 -6.992 -2.166) 7.320 2.291 ( 0.000 -14.126 2.503) 14.346 2.743 ( -0.000 -2.204 5.824) 6.227 4.193 ( -0.000 6.737 3.149) 7.436 4.388 ( 0.000 3.516 -4.704) 5.873 4.454 ( -0.000 0.875 -0.068) 0.877 4.581 ( -0.000 -1.750 1.543) 2.333 4.917 ( 0.000 19.090 -13.019) 23.107 5.082 ( -0.000 1.037 3.515) 3.665 5.123 ( -0.000 0.314 1.152) 1.195 5.427 ( 0.000 -3.946 -2.749) 4.809 5.449 ( 0.000 -0.262 -0.424) 0.499 5.490 ( 0.000 -3.931 0.136) 3.933 5.705 ( -0.000 -0.617 1.154) 1.308 5.800 ( 0.000 -0.599 -1.086) 1.240 5.934 ( 0.000 -15.444 0.066) 15.445 7.705 ( -0.000 -18.051 23.001) 29.238 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 9.876 7.743 -6.969) 14.355 1.777 ( 8.951 14.185 -3.116) 17.060 2.166 ( -0.138 0.834 4.154) 4.239 2.230 ( 1.325 -3.082 1.883) 3.847 2.497 ( 7.248 13.604 0.624) 15.427 2.614 ( 0.754 19.834 -1.969) 19.945 2.831 ( 8.141 10.248 -0.837) 13.114 2.881 ( 8.800 7.141 -2.167) 11.538 3.046 ( 16.793 -2.842 3.068) 17.306 3.080 ( 13.399 5.003 1.797) 14.415 4.102 ( 1.181 -0.565 5.717) 5.865 4.228 ( -1.454 -0.665 -0.130) 1.604 4.452 ( 1.375 1.979 -5.271) 5.796 4.648 ( 0.861 0.059 -1.498) 1.729 4.731 ( 4.255 -0.349 0.570) 4.307 4.936 ( 0.421 -3.078 -1.616) 3.502 5.251 ( 0.722 2.287 2.391) 3.387 5.295 ( -1.379 -4.708 0.018) 4.906 5.671 ( 4.307 6.881 -0.125) 8.119 5.870 ( 5.206 6.984 0.701) 8.739 6.505 ( 4.261 21.690 -3.255) 22.343 6.609 ( 11.243 22.912 2.874) 25.684 6.893 ( 19.706 9.322 2.451) 21.937 7.845 ( -4.513 1.233 0.656) 4.724 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 6.411 6.658 -3.531) 9.894 1.970 ( 1.434 -2.011 -1.610) 2.948 2.110 ( -2.692 -3.218 2.455) 4.861 2.145 ( -1.459 -3.331 1.418) 3.903 2.883 ( -0.861 19.325 -0.280) 19.347 3.005 ( 2.350 14.128 -0.762) 14.342 3.117 ( 2.402 6.232 -1.983) 6.967 3.132 ( 2.541 7.293 -3.093) 8.320 3.303 ( 9.617 0.275 2.101) 9.848 3.330 ( 2.810 3.276 2.977) 5.243 4.121 ( 0.764 0.660 5.289) 5.384 4.199 ( -0.682 -0.461 2.216) 2.364 4.547 ( 1.335 3.793 -4.693) 6.180 4.650 ( -0.214 -0.394 -2.527) 2.567 4.832 ( 2.641 2.809 1.385) 4.097 4.912 ( 1.358 -1.348 -2.929) 3.498 5.157 ( -0.461 -3.912 -0.056) 3.940 5.287 ( -2.253 -0.072 3.051) 3.794 5.906 ( 2.964 8.509 -0.611) 9.031 6.070 ( 1.294 5.132 0.273) 5.300 6.948 ( 3.909 15.684 -6.508) 17.425 7.249 ( 4.004 21.251 3.164) 21.855 7.410 ( 7.933 10.131 6.489) 14.411 7.746 ( -2.336 -2.533 -2.914) 4.513 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -0.876 0.876 -1.600) 2.023 1.910 ( 0.552 -0.552 -2.394) 2.518 2.033 ( 0.751 -0.751 2.392) 2.617 2.068 ( 1.551 -1.551 1.102) 2.455 3.104 ( -4.937 4.937 -1.453) 7.131 3.163 ( -1.953 1.953 -2.137) 3.492 3.224 ( -4.278 4.278 -3.672) 7.077 3.244 ( -2.986 2.986 -1.171) 4.382 3.359 ( -3.736 3.736 4.675) 7.055 3.394 ( -2.434 2.434 1.790) 3.879 4.144 ( -1.088 1.088 5.218) 5.440 4.182 ( 0.885 -0.885 3.384) 3.609 4.616 ( -1.356 1.356 -4.098) 4.524 4.632 ( -0.290 0.290 -3.796) 3.818 4.880 ( -1.126 1.126 0.426) 1.648 4.930 ( 1.055 -1.055 -2.206) 2.664 5.169 ( -0.215 0.215 2.242) 2.263 5.192 ( 0.576 -0.576 1.266) 1.505 6.066 ( -3.555 3.555 0.304) 5.037 6.100 ( -1.951 1.951 -1.205) 3.011 7.303 ( -6.859 6.858 -4.196) 10.568 7.306 ( -7.495 7.495 -4.301) 11.439 7.584 ( -5.038 5.038 8.032) 10.737 7.763 ( 2.978 -2.978 0.296) 4.222 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 -6.983 -3.991) 8.043 1.467 ( 0.000 -6.506 -10.013) 11.940 1.963 ( 0.000 -3.537 0.990) 3.673 2.230 ( -0.000 -4.001 5.274) 6.620 2.276 ( 0.000 -6.615 0.957) 6.684 2.456 ( 0.000 -15.831 -3.432) 16.199 2.549 ( 0.000 -9.564 3.386) 10.145 2.561 ( 0.000 -7.009 -0.290) 7.015 2.959 ( 0.000 -15.724 5.649) 16.708 3.082 ( 0.000 -16.936 -4.234) 17.457 4.079 ( 0.000 -2.550 1.181) 2.810 4.298 ( -0.000 2.080 -0.111) 2.083 4.441 ( -0.000 -1.536 1.877) 2.426 4.691 ( 0.000 1.334 -1.161) 1.768 4.848 ( 0.000 -7.837 -1.129) 7.918 5.087 ( -0.000 -0.031 0.885) 0.885 5.165 ( 0.000 -7.369 -0.914) 7.426 5.474 ( 0.000 -0.473 -0.244) 0.533 5.556 ( -0.000 -0.847 3.126) 3.239 5.725 ( 0.000 -1.021 0.442) 1.112 5.757 ( 0.000 -4.354 -0.305) 4.365 5.847 ( 0.000 -0.672 -0.350) 0.758 6.746 ( 0.000 -16.736 -3.433) 17.084 7.655 ( -0.000 -1.668 7.216) 7.406 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 19.663 -7.997 -7.578) 22.539 1.372 ( 7.331 -7.871 -12.323) 16.357 1.911 ( 4.341 -13.236 0.114) 13.930 2.020 ( 3.688 -15.880 1.250) 16.351 2.130 ( 0.877 -7.942 3.039) 8.548 2.250 ( 14.138 -7.273 -0.737) 15.916 2.414 ( 8.761 -10.860 1.738) 14.061 2.517 ( 8.585 -10.053 2.101) 13.386 2.664 ( 0.471 -20.627 -3.103) 20.865 2.709 ( 1.955 -10.708 5.822) 12.344 4.033 ( -1.451 0.132 1.867) 2.368 4.331 ( -2.451 3.433 0.327) 4.230 4.434 ( 1.355 -0.802 1.727) 2.337 4.634 ( -1.529 -3.891 0.116) 4.182 4.792 ( -2.183 5.731 -4.358) 7.524 4.991 ( -4.688 -2.595 1.266) 5.506 5.145 ( 4.355 1.108 0.184) 4.498 5.397 ( -5.749 -2.130 0.239) 6.135 5.504 ( 1.277 -3.473 -0.630) 3.754 5.618 ( 3.975 -5.697 1.070) 7.029 5.919 ( 16.480 -5.451 2.216) 17.499 6.031 ( 15.092 -5.654 1.210) 16.161 6.411 ( 5.762 -20.727 -5.556) 22.219 7.625 ( 6.531 -7.610 13.559) 16.864 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -2.638 5.732 3.024) 6.997 1.975 ( -2.150 15.390 1.692) 15.631 2.093 ( -3.540 -5.424 -1.688) 6.693 2.179 ( 2.046 -4.172 -1.273) 4.818 2.540 ( -1.159 9.708 -1.198) 9.851 2.639 ( 0.436 21.218 0.541) 21.229 2.984 ( -3.771 8.770 0.219) 9.549 3.011 ( -2.803 8.735 -0.664) 9.198 3.227 ( -7.987 0.820 -2.271) 8.344 3.304 ( -5.394 0.295 2.408) 5.915 4.054 ( -1.036 -1.412 -0.289) 1.775 4.209 ( 0.646 -2.020 0.126) 2.124 4.526 ( -0.742 3.533 -0.416) 3.634 4.673 ( 0.246 0.403 0.375) 0.603 4.804 ( -2.226 -1.970 0.381) 2.997 5.027 ( -1.967 -4.108 1.115) 4.689 5.190 ( 0.161 1.962 -1.248) 2.331 5.274 ( 0.862 -5.922 -0.015) 5.984 5.727 ( -1.238 9.384 0.020) 9.465 5.937 ( -2.519 6.926 -0.436) 7.382 6.639 ( -1.877 25.547 0.384) 25.618 6.687 ( -5.162 26.579 -2.256) 27.170 7.161 ( -7.128 7.303 1.716) 10.348 7.763 ( 2.014 3.155 -0.788) 3.825 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -5.930 5.930 6.018) 10.322 1.966 ( -1.413 1.413 1.119) 2.290 2.096 ( -0.613 0.613 -2.526) 2.671 2.132 ( 2.387 -2.387 -1.683) 3.772 2.790 ( -12.547 12.547 -1.431) 17.802 2.948 ( -8.370 8.370 -0.608) 11.853 3.014 ( -7.328 7.328 -0.463) 10.374 3.031 ( -8.235 8.235 -0.125) 11.647 3.119 ( -6.243 6.243 -2.785) 9.257 3.136 ( -9.299 9.299 3.721) 13.667 4.027 ( -0.904 0.904 -0.332) 1.321 4.199 ( 1.589 -1.589 0.173) 2.253 4.572 ( -3.060 3.060 -0.062) 4.327 4.664 ( -0.504 0.504 -0.920) 1.164 4.771 ( -2.174 2.174 2.038) 3.689 4.953 ( -0.434 0.434 1.399) 1.528 5.201 ( 3.133 -3.133 0.196) 4.435 5.230 ( -0.109 0.109 -2.380) 2.385 5.829 ( -6.613 6.613 0.948) 9.400 5.972 ( -5.756 5.756 -1.590) 8.293 6.898 ( -16.997 16.997 -5.239) 24.601 6.993 ( -15.097 15.097 -7.636) 22.675 7.049 ( -9.540 9.540 11.851) 17.958 7.838 ( 0.450 -0.450 -0.955) 1.147 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 5.124 1.548) 5.352 1.456 ( -0.000 9.362 5.142) 10.681 2.025 ( 0.000 0.721 -0.598) 0.937 2.333 ( 0.000 -2.933 -2.783) 4.044 2.364 ( -0.000 1.949 0.422) 1.995 2.571 ( -0.000 2.919 2.884) 4.104 2.668 ( -0.000 2.621 -0.610) 2.691 2.712 ( -0.000 4.534 1.044) 4.652 3.198 ( -0.000 4.647 0.718) 4.702 3.427 ( 0.000 8.351 -9.102) 12.352 4.169 ( 0.000 1.240 -2.479) 2.772 4.224 ( -0.000 -1.344 4.059) 4.275 4.431 ( -0.000 0.430 2.576) 2.612 4.662 ( -0.000 0.342 0.581) 0.674 5.011 ( -0.000 4.621 -1.268) 4.792 5.095 ( 0.000 -0.578 -0.234) 0.624 5.258 ( -0.000 5.129 2.488) 5.700 5.480 ( -0.000 0.396 0.083) 0.405 5.642 ( 0.000 -1.434 -3.832) 4.091 5.746 ( 0.000 0.074 -0.318) 0.327 5.757 ( -0.000 -0.985 1.468) 1.768 5.852 ( -0.000 0.531 0.312) 0.616 6.983 ( -0.000 8.990 -1.007) 9.047 7.672 ( 0.000 -4.398 0.244) 4.404 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 23.510 -0.178 -0.281) 23.512 1.615 ( 2.309 4.624 0.168) 5.171 2.154 ( 5.813 -5.563 -1.567) 8.197 2.250 ( 5.579 -1.361 -0.781) 5.795 2.292 ( -3.555 -2.560 1.069) 4.510 2.466 ( -3.575 -2.773 4.047) 6.071 2.793 ( 8.715 -3.591 1.322) 9.518 2.816 ( 7.287 -3.420 0.359) 8.058 3.166 ( 1.587 -9.610 0.941) 9.786 3.438 ( -2.283 -4.942 -7.320) 9.122 4.133 ( -1.233 -2.643 -2.492) 3.836 4.213 ( -0.690 1.079 3.217) 3.463 4.437 ( 1.171 -0.660 1.161) 1.776 4.664 ( -0.368 -0.307 2.245) 2.295 4.918 ( -6.296 -2.226 -2.025) 6.978 5.075 ( -3.660 0.083 2.844) 4.636 5.199 ( -2.145 -2.813 -1.908) 4.020 5.407 ( -6.511 0.746 -0.106) 6.555 5.576 ( 4.705 -1.503 0.105) 4.941 5.798 ( 5.444 -2.052 0.118) 5.819 6.113 ( 26.909 -5.329 0.653) 27.439 6.133 ( 20.655 0.396 0.927) 20.680 7.114 ( 6.510 -2.516 -4.949) 8.556 7.628 ( 3.440 -3.497 3.813) 6.213 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 4.988 -1.379 -5.002) 7.197 1.942 ( 8.880 -1.156 3.219) 9.516 1.994 ( 3.676 -6.945 -4.468) 9.039 2.147 ( -2.506 -2.793 1.183) 3.935 2.409 ( 13.902 -4.901 3.707) 15.200 2.663 ( 20.773 -0.125 -0.523) 20.780 2.774 ( 5.327 -14.634 4.457) 16.199 2.857 ( 9.552 -9.218 -0.539) 13.286 2.969 ( 6.320 -11.403 1.206) 13.094 3.154 ( -1.880 -17.813 -3.018) 18.165 4.077 ( 0.475 -1.826 -4.800) 5.157 4.228 ( -0.533 1.335 0.893) 1.693 4.469 ( 3.251 -0.732 1.331) 3.588 4.613 ( -1.002 -2.688 3.992) 4.916 4.817 ( -0.459 -0.747 -3.206) 3.323 4.950 ( -2.466 -2.792 2.202) 4.327 5.204 ( 1.813 1.016 -1.211) 2.406 5.294 ( -5.551 0.513 -0.110) 5.576 5.687 ( 8.755 -3.006 -0.521) 9.272 5.817 ( 5.599 -6.971 1.276) 9.032 6.432 ( 20.071 -11.803 2.294) 23.397 6.480 ( 20.622 -9.584 3.978) 23.086 7.137 ( 10.464 -11.343 -12.231) 19.692 7.661 ( 7.071 -4.873 8.285) 11.932 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -9.807 9.807 10.049) 17.127 1.557 ( -14.359 14.359 4.115) 20.719 2.159 ( -1.896 1.896 -4.802) 5.499 2.168 ( -14.766 14.766 -1.001) 20.907 2.211 ( -6.686 6.686 -0.620) 9.475 2.545 ( -12.742 12.742 4.317) 18.530 2.596 ( -10.783 10.783 1.589) 15.332 2.730 ( -8.893 8.893 -3.529) 13.063 2.761 ( -8.299 8.299 -3.354) 12.206 2.849 ( -6.528 6.528 -0.628) 9.253 4.086 ( -0.150 0.150 -5.684) 5.688 4.260 ( 1.724 -1.724 1.056) 2.658 4.434 ( -0.367 0.367 5.530) 5.554 4.625 ( -1.062 1.062 0.596) 1.616 4.679 ( -0.538 0.538 0.946) 1.215 4.950 ( 1.884 -1.884 0.153) 2.669 5.219 ( -2.033 2.033 -1.290) 3.151 5.338 ( 2.752 -2.752 -0.760) 3.966 5.565 ( -5.683 5.683 0.355) 8.046 5.754 ( -6.204 6.204 -0.958) 8.827 6.316 ( -15.360 15.360 -2.999) 21.928 6.415 ( -11.630 11.630 5.396) 17.309 6.473 ( -16.700 16.700 -4.299) 24.005 7.898 ( 0.535 -0.535 -4.287) 4.353 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 15.883 -0.000) 15.883 0.776 ( -0.000 18.293 -0.000) 18.293 1.746 ( -0.000 35.400 -0.000) 35.400 1.942 ( -0.000 3.158 -0.000) 3.158 2.163 ( -0.000 6.433 -0.000) 6.433 2.314 ( -0.000 9.446 -0.000) 9.446 2.374 ( -0.000 10.968 -0.000) 10.968 2.526 ( -0.000 24.393 -0.000) 24.393 2.536 ( -0.000 2.448 -0.000) 2.448 2.975 ( -0.000 11.980 -0.000) 11.980 4.181 ( -0.000 3.294 -0.000) 3.294 4.277 ( 0.000 -1.922 0.000) 1.922 4.321 ( 0.000 -3.549 0.000) 3.549 4.622 ( -0.000 1.221 -0.000) 1.221 4.725 ( -0.000 5.328 -0.000) 5.328 5.107 ( -0.000 0.628 -0.000) 0.628 5.126 ( 0.000 -0.602 0.000) 0.602 5.453 ( -0.000 0.595 -0.000) 0.595 5.592 ( -0.000 4.785 -0.000) 4.785 5.600 ( -0.000 9.558 -0.000) 9.558 5.734 ( -0.000 0.658 -0.000) 0.658 5.804 ( -0.000 1.222 -0.000) 1.222 6.313 ( -0.000 20.849 -0.000) 20.849 7.965 ( 0.000 -7.833 0.000) 7.833 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 5.391 14.309 -0.000) 15.290 1.313 ( 24.237 9.988 0.000) 26.214 2.169 ( 14.980 3.026 0.000) 15.283 2.219 ( -1.534 6.866 -0.000) 7.035 2.353 ( 3.585 8.549 -0.000) 9.271 2.377 ( -4.876 3.988 -0.000) 6.299 2.651 ( 7.512 4.980 0.000) 9.013 2.697 ( 8.053 8.552 -0.000) 11.746 3.001 ( 3.605 17.038 -0.000) 17.415 3.205 ( -6.093 17.062 -0.000) 18.117 4.193 ( 1.395 -2.168 0.000) 2.578 4.247 ( -1.295 -2.205 0.000) 2.557 4.324 ( 0.215 5.137 -0.000) 5.142 4.632 ( -0.578 0.450 -0.000) 0.733 4.802 ( -4.986 6.926 -0.000) 8.534 5.010 ( -5.793 0.407 -0.000) 5.807 5.218 ( 3.419 1.439 0.000) 3.710 5.400 ( -5.300 -0.590 -0.000) 5.333 5.592 ( -0.212 3.122 -0.000) 3.129 5.738 ( 6.405 4.032 0.000) 7.569 6.055 ( 19.204 2.082 0.000) 19.317 6.156 ( 24.347 4.975 0.000) 24.850 6.765 ( 5.400 18.880 -0.000) 19.637 7.824 ( 1.740 -7.572 0.000) 7.770 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 6.601 9.383 -0.000) 11.472 1.891 ( 12.146 5.397 0.000) 13.291 2.202 ( -2.725 -1.161 -0.000) 2.962 2.263 ( -7.172 -0.731 -0.000) 7.209 2.496 ( 13.638 -4.107 0.000) 14.243 2.616 ( 22.079 1.384 0.000) 22.122 2.944 ( 8.262 4.007 0.000) 9.182 2.959 ( 7.163 1.925 0.000) 7.418 3.284 ( 3.885 3.316 0.000) 5.108 3.386 ( -4.525 10.474 -0.000) 11.410 4.200 ( 2.381 -1.076 0.000) 2.612 4.201 ( -0.290 -0.508 0.000) 0.585 4.426 ( 1.488 3.060 -0.000) 3.403 4.619 ( -0.666 -0.639 -0.000) 0.923 4.834 ( -1.572 3.625 -0.000) 3.951 4.925 ( -3.765 0.921 -0.000) 3.876 5.262 ( -6.282 -0.439 -0.000) 6.297 5.293 ( 2.535 -1.078 0.000) 2.755 5.726 ( 8.272 1.235 0.000) 8.363 5.945 ( 7.338 1.333 0.000) 7.458 6.516 ( 20.609 1.842 0.000) 20.691 6.775 ( 28.646 0.470 0.000) 28.650 7.257 ( 11.769 12.128 -0.000) 16.900 7.726 ( 0.878 -5.293 0.000) 5.365 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 5.385 5.263 0.000) 7.529 1.948 ( -3.265 -1.902 -0.000) 3.779 2.114 ( -3.989 -0.874 -0.000) 4.084 2.116 ( -2.453 -1.595 -0.000) 2.927 2.836 ( 21.008 -2.397 0.000) 21.144 3.038 ( 11.393 -0.799 0.000) 11.421 3.046 ( 8.314 -4.257 0.000) 9.340 3.105 ( 6.134 -1.604 0.000) 6.340 3.302 ( 5.835 -8.272 0.000) 10.123 3.390 ( -0.876 -4.954 0.000) 5.031 4.210 ( 0.957 0.219 0.000) 0.982 4.223 ( 1.149 -0.800 0.000) 1.399 4.509 ( 2.961 0.986 0.000) 3.121 4.578 ( -0.866 -1.966 0.000) 2.148 4.882 ( 1.654 0.340 0.000) 1.689 4.897 ( -0.934 0.649 -0.000) 1.137 5.183 ( -2.341 2.330 -0.000) 3.303 5.252 ( -1.035 -3.721 0.000) 3.862 5.925 ( 9.426 -0.363 0.000) 9.433 6.031 ( 4.300 -4.968 0.000) 6.570 6.908 ( 18.535 -1.816 0.000) 18.623 7.110 ( 16.095 -15.310 0.000) 22.214 7.624 ( 9.059 1.716 0.000) 9.220 7.684 ( 1.912 -0.863 0.000) 2.098 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 -0.000 -16.805) 16.805 0.388 ( 0.000 -0.000 -16.805) 16.805 0.737 ( 0.000 -0.000 -31.899) 31.899 1.821 ( -0.000 0.000 3.211) 3.211 1.821 ( -0.000 0.000 3.211) 3.211 1.972 ( -0.000 0.000 2.365) 2.365 1.972 ( -0.000 0.000 2.365) 2.365 2.127 ( 0.000 -0.000 -3.019) 3.019 2.127 ( 0.000 -0.000 -3.019) 3.019 2.728 ( -0.000 0.000 6.050) 6.050 4.282 ( -0.000 0.000 8.277) 8.277 4.429 ( 0.000 -0.000 -5.830) 5.830 4.465 ( -0.000 0.000 0.233) 0.233 4.568 ( -0.000 0.000 2.204) 2.204 5.116 ( -0.000 0.000 5.953) 5.953 5.126 ( -0.000 0.000 1.211) 1.211 5.126 ( -0.000 0.000 1.211) 1.211 5.447 ( 0.000 -0.000 -0.459) 0.459 5.447 ( 0.000 -0.000 -0.459) 0.459 5.699 ( -0.000 0.000 1.249) 1.249 5.699 ( -0.000 0.000 1.249) 1.249 5.793 ( 0.000 -0.000 -1.182) 1.182 5.793 ( 0.000 -0.000 -1.182) 1.182 7.208 ( -0.000 0.000 11.070) 11.070 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 8.106 8.106 -5.304) 12.632 1.923 ( 3.450 3.450 -1.899) 5.235 2.167 ( -1.080 -1.080 2.988) 3.356 2.169 ( -2.666 -2.666 1.419) 4.029 2.817 ( 11.904 11.904 1.422) 16.895 2.937 ( 6.578 6.578 -0.307) 9.308 3.013 ( 9.454 9.454 -5.709) 14.537 3.013 ( 7.212 7.212 -1.935) 10.382 3.065 ( 8.130 8.130 2.520) 11.770 3.206 ( 7.549 7.549 3.875) 11.357 4.103 ( 0.675 0.675 5.721) 5.800 4.215 ( -0.740 -0.740 1.456) 1.793 4.503 ( 2.823 2.823 -5.566) 6.849 4.651 ( 0.124 0.124 -1.926) 1.934 4.765 ( 3.258 3.258 0.898) 4.694 4.901 ( -0.496 -0.496 -2.221) 2.329 5.201 ( -3.607 -3.607 0.071) 5.101 5.298 ( 1.047 1.047 2.869) 3.229 5.811 ( 6.372 6.372 -0.645) 9.035 5.998 ( 5.493 5.493 0.777) 7.807 6.820 ( 9.735 9.735 -7.269) 15.569 7.019 ( 17.363 17.363 4.016) 24.882 7.153 ( 15.695 15.695 6.159) 23.035 7.825 ( -3.370 -3.370 -1.595) 5.026 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 5.030 5.030 -3.097) 7.759 1.937 ( -1.089 -1.089 -1.626) 2.239 2.051 ( -2.054 -2.054 1.766) 3.400 2.082 ( -2.777 -2.777 2.068) 4.438 3.125 ( 3.768 3.768 -1.094) 5.440 3.146 ( 2.630 2.630 -1.731) 4.102 3.231 ( 3.521 3.521 -2.911) 5.768 3.244 ( 3.010 3.010 -2.313) 4.844 3.350 ( 4.586 4.586 1.899) 6.758 3.399 ( 1.992 1.992 4.541) 5.344 4.141 ( 1.142 1.142 4.947) 5.204 4.184 ( -0.930 -0.930 3.674) 3.902 4.606 ( 1.819 1.819 -4.828) 5.471 4.644 ( -0.377 -0.377 -3.222) 3.266 4.889 ( 1.817 1.817 0.601) 2.639 4.901 ( 0.253 0.253 -2.404) 2.430 5.125 ( 1.134 1.134 0.604) 1.713 5.253 ( -3.243 -3.243 2.994) 5.476 6.040 ( 4.610 4.610 -0.793) 6.568 6.130 ( 0.545 0.545 0.035) 0.771 7.195 ( 9.399 9.399 -6.047) 14.603 7.509 ( -2.828 -2.828 2.191) 4.560 7.571 ( 8.893 8.893 4.455) 13.343 7.687 ( 0.286 0.286 -0.562) 0.693 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 -9.311 -7.275) 11.816 1.324 ( 0.000 -7.822 -14.348) 16.342 1.881 ( 0.000 -4.551 1.731) 4.869 1.956 ( 0.000 -28.674 -6.279) 29.353 2.120 ( 0.000 -8.544 2.228) 8.830 2.121 ( 0.000 -10.578 4.057) 11.329 2.345 ( 0.000 -12.279 4.849) 13.201 2.400 ( 0.000 -8.528 -1.308) 8.628 2.657 ( 0.000 -18.450 -1.451) 18.507 2.695 ( 0.000 -14.253 5.573) 15.304 4.051 ( -0.000 0.112 2.543) 2.546 4.359 ( -0.000 3.672 0.817) 3.761 4.421 ( -0.000 -0.347 1.792) 1.825 4.657 ( 0.000 -4.587 -0.180) 4.591 4.814 ( 0.000 6.101 -3.828) 7.202 5.062 ( 0.000 -2.694 -0.198) 2.701 5.088 ( -0.000 0.116 1.297) 1.302 5.465 ( 0.000 -0.390 -0.382) 0.545 5.521 ( -0.000 -2.545 1.462) 2.935 5.611 ( 0.000 -9.176 0.203) 9.178 5.702 ( -0.000 -1.192 0.706) 1.385 5.833 ( 0.000 -0.706 -0.588) 0.919 6.353 ( 0.000 -21.677 -3.584) 21.972 7.549 ( -0.000 -10.069 15.262) 18.284 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 14.839 -14.839 -9.838) 23.177 1.146 ( 10.961 -10.961 -11.293) 19.179 1.526 ( 11.782 -11.782 -12.206) 20.654 1.870 ( 5.005 -5.005 4.853) 8.582 2.008 ( 4.301 -4.301 4.095) 7.333 2.056 ( 13.139 -13.139 -1.365) 18.632 2.155 ( 10.939 -10.939 2.546) 15.678 2.352 ( 7.267 -7.267 -1.674) 10.413 2.361 ( 7.413 -7.413 -1.836) 10.644 2.583 ( 3.174 -3.174 9.729) 10.714 4.055 ( -1.586 1.586 4.216) 4.775 4.397 ( -2.717 2.717 2.449) 4.557 4.423 ( 0.218 -0.218 1.815) 1.841 4.598 ( -0.570 0.570 -3.041) 3.146 4.958 ( -0.621 0.621 3.683) 3.786 4.972 ( -8.632 8.632 -3.843) 12.799 5.161 ( 1.636 -1.636 -1.099) 2.561 5.348 ( -2.097 2.097 -0.781) 3.066 5.466 ( 0.296 -0.296 -1.059) 1.139 5.526 ( 3.507 -3.507 0.673) 5.005 5.811 ( 6.650 -6.650 1.297) 9.494 5.898 ( 7.435 -7.435 2.006) 10.704 6.061 ( 11.673 -11.673 -4.908) 17.222 7.402 ( 13.641 -13.641 20.047) 27.822 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -2.807 6.339 2.757) 7.461 1.996 ( -1.641 -3.552 -0.391) 3.932 2.063 ( 2.479 -2.081 -0.552) 3.283 2.113 ( 0.169 -3.147 -0.920) 3.283 2.882 ( -0.887 19.682 -0.800) 19.718 3.033 ( -0.897 15.916 1.041) 15.975 3.136 ( -3.197 6.191 -0.448) 6.982 3.160 ( -3.052 6.114 -0.392) 6.844 3.251 ( -7.200 1.786 -1.714) 7.613 3.320 ( -4.835 1.558 1.756) 5.375 4.049 ( -0.919 0.780 -0.106) 1.210 4.173 ( 0.889 -1.775 0.070) 1.987 4.611 ( -0.933 4.411 -0.116) 4.510 4.676 ( -0.283 -0.017 -0.184) 0.338 4.815 ( -1.737 2.544 0.542) 3.128 4.973 ( -0.778 -1.598 1.101) 2.091 5.166 ( 0.122 -3.610 0.892) 3.721 5.216 ( 1.319 -0.487 -2.198) 2.610 5.919 ( -2.301 9.025 0.476) 9.326 6.059 ( -2.503 5.014 -0.716) 5.649 7.094 ( -2.015 19.399 -0.105) 19.504 7.154 ( -7.042 19.473 -0.766) 20.721 7.306 ( -8.729 6.919 -0.520) 11.151 7.791 ( 3.081 -0.838 0.831) 3.299 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 -0.026 -0.213) 0.215 1.601 ( -0.000 5.043 0.091) 5.044 2.013 ( 0.000 -1.969 -0.192) 1.978 2.246 ( 0.000 -5.336 -0.384) 5.349 2.356 ( 0.000 -2.931 0.729) 3.020 2.545 ( -0.000 -4.952 4.746) 6.859 2.667 ( 0.000 -2.591 -0.571) 2.654 2.729 ( 0.000 -3.226 -0.106) 3.228 3.149 ( 0.000 -9.627 1.452) 9.736 3.463 ( 0.000 -5.022 -9.139) 10.428 4.148 ( 0.000 -3.208 -1.145) 3.406 4.223 ( -0.000 1.074 4.487) 4.614 4.427 ( -0.000 -0.815 0.759) 1.114 4.667 ( -0.000 -0.053 2.004) 2.005 5.010 ( 0.000 -3.987 -1.875) 4.406 5.082 ( 0.000 -0.664 0.215) 0.698 5.304 ( -0.000 -2.040 1.980) 2.843 5.483 ( 0.000 -0.062 -0.038) 0.072 5.549 ( 0.000 -4.980 -1.080) 5.096 5.739 ( 0.000 -0.694 -0.080) 0.698 5.782 ( -0.000 1.910 0.047) 1.910 5.856 ( -0.000 -0.046 0.122) 0.131 7.046 ( 0.000 -2.924 -3.828) 4.817 7.591 ( -0.000 -4.378 3.657) 5.704 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 22.775 -4.018 -2.330) 23.244 1.664 ( 2.884 0.210 -5.021) 5.794 2.014 ( 0.492 -7.498 -0.570) 7.536 2.195 ( 2.501 -5.724 3.767) 7.294 2.222 ( 4.874 -3.752 0.157) 6.153 2.384 ( 2.584 -5.513 3.613) 7.080 2.653 ( 6.700 -11.688 1.547) 13.561 2.674 ( 8.042 -10.055 -1.372) 12.948 2.873 ( 3.207 -17.275 3.267) 17.871 3.200 ( -2.181 -18.445 -5.426) 19.350 4.076 ( -0.197 -2.658 -2.544) 3.685 4.240 ( -0.650 1.541 3.012) 3.445 4.421 ( 1.485 -0.760 0.523) 1.748 4.637 ( -1.036 -2.482 4.301) 5.073 4.862 ( -3.666 -2.186 -3.582) 5.572 5.041 ( -5.848 -3.679 2.066) 7.212 5.149 ( 2.421 -0.759 -1.864) 3.148 5.416 ( -5.989 0.030 -0.223) 5.993 5.550 ( 4.363 -1.259 0.302) 4.551 5.722 ( 2.867 -5.450 0.315) 6.166 5.993 ( 21.553 -6.118 1.307) 22.443 6.103 ( 17.228 -3.724 1.097) 17.660 6.948 ( 7.584 -13.689 -8.990) 18.048 7.524 ( 5.705 -7.833 9.385) 13.490 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 4.547 -4.547 -8.103) 10.345 1.836 ( 11.162 -11.162 -6.652) 17.129 1.916 ( 2.159 -2.159 4.579) 5.504 2.084 ( 3.073 -3.073 3.099) 5.337 2.195 ( 15.183 -15.183 -1.481) 21.523 2.477 ( 9.019 -9.019 8.925) 15.567 2.635 ( 10.611 -10.611 0.665) 15.021 2.644 ( 12.020 -12.020 -0.569) 17.008 2.769 ( 10.541 -10.541 -1.689) 15.003 2.792 ( 9.299 -9.299 -0.175) 13.152 4.048 ( 1.065 -1.065 -4.195) 4.457 4.252 ( -1.014 1.014 2.582) 2.953 4.446 ( 1.735 -1.735 0.271) 2.469 4.572 ( 0.741 -0.741 4.133) 4.264 4.827 ( -1.890 1.890 -3.031) 4.042 4.910 ( 0.270 -0.270 1.564) 1.610 5.237 ( -0.307 0.307 -2.179) 2.222 5.299 ( -1.608 1.608 0.775) 2.402 5.604 ( 5.260 -5.260 -1.386) 7.566 5.681 ( 5.828 -5.828 2.004) 8.481 6.178 ( 13.427 -13.427 1.467) 19.045 6.247 ( 13.465 -13.465 4.315) 19.525 6.866 ( 14.745 -14.745 -14.116) 25.181 7.506 ( 10.279 -10.279 12.997) 19.500 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.000 11.417 -0.000) 11.417 1.114 ( -0.000 15.550 -0.000) 15.550 2.001 ( -0.000 2.526 -0.000) 2.526 2.277 ( -0.000 15.991 -0.000) 15.991 2.285 ( -0.000 5.317 -0.000) 5.317 2.477 ( -0.000 6.291 -0.000) 6.291 2.569 ( -0.000 8.010 -0.000) 8.010 2.571 ( -0.000 2.831 -0.000) 2.831 2.964 ( -0.000 17.949 -0.000) 17.949 3.277 ( -0.000 16.881 -0.000) 16.881 4.178 ( 0.000 -2.438 0.000) 2.438 4.261 ( 0.000 -2.474 0.000) 2.474 4.323 ( -0.000 5.085 -0.000) 5.085 4.640 ( -0.000 0.428 -0.000) 0.428 4.875 ( -0.000 9.064 -0.000) 9.064 5.113 ( 0.000 -0.707 0.000) 0.707 5.148 ( -0.000 3.404 -0.000) 3.404 5.466 ( -0.000 0.718 -0.000) 0.718 5.664 ( -0.000 2.553 -0.000) 2.553 5.737 ( -0.000 3.331 -0.000) 3.331 5.746 ( -0.000 0.471 -0.000) 0.471 5.828 ( -0.000 1.162 -0.000) 1.162 6.711 ( -0.000 18.134 -0.000) 18.134 7.803 ( 0.000 -7.913 0.000) 7.913 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.555 11.111 -0.000) 11.666 1.473 ( 23.660 5.800 0.000) 24.361 2.211 ( 16.589 0.850 0.000) 16.611 2.287 ( -5.078 1.025 -0.000) 5.181 2.380 ( 1.333 -3.426 0.000) 3.676 2.418 ( -8.188 0.198 -0.000) 8.191 2.778 ( 7.686 5.004 0.000) 9.171 2.803 ( 8.253 2.038 0.000) 8.501 3.220 ( 2.473 4.303 -0.000) 4.963 3.496 ( -5.645 10.025 -0.000) 11.505 4.153 ( 2.015 -1.750 0.000) 2.669 4.212 ( -0.699 -1.277 0.000) 1.456 4.413 ( 0.074 3.239 -0.000) 3.240 4.632 ( -0.588 -0.501 -0.000) 0.772 4.924 ( -7.090 4.218 -0.000) 8.250 5.027 ( -6.006 1.077 -0.000) 6.102 5.240 ( 2.154 0.388 0.000) 2.189 5.394 ( -6.523 0.209 -0.000) 6.527 5.612 ( 1.819 -0.946 0.000) 2.050 5.799 ( 6.860 1.749 0.000) 7.079 6.091 ( 20.203 1.761 0.000) 20.279 6.192 ( 28.365 -1.658 0.000) 28.413 7.068 ( 6.751 11.023 -0.000) 12.926 7.689 ( 2.083 -5.913 0.000) 6.269 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 5.187 6.326 -0.000) 8.181 1.942 ( 9.150 -0.325 0.000) 9.156 2.163 ( -2.712 -3.158 0.000) 4.163 2.217 ( -5.895 -3.783 -0.000) 7.004 2.410 ( 15.686 -3.729 0.000) 16.124 2.645 ( 22.201 1.530 0.000) 22.254 2.927 ( 6.874 -5.204 0.000) 8.622 2.962 ( 7.984 -2.135 0.000) 8.264 3.215 ( 3.430 -9.995 0.000) 10.567 3.442 ( -4.172 -5.376 0.000) 6.805 4.183 ( 2.702 -0.612 0.000) 2.770 4.197 ( 0.278 0.041 0.000) 0.281 4.459 ( 1.709 0.469 0.000) 1.772 4.596 ( -0.881 -1.816 0.000) 2.018 4.870 ( -1.348 0.210 -0.000) 1.364 4.941 ( -3.693 0.156 -0.000) 3.697 5.247 ( 1.380 -2.830 0.000) 3.149 5.275 ( -6.179 1.308 -0.000) 6.316 5.727 ( 9.726 -0.922 0.000) 9.770 5.920 ( 6.487 -3.843 0.000) 7.540 6.522 ( 20.244 -1.896 0.000) 20.332 6.663 ( 27.104 -10.445 0.000) 29.047 7.401 ( 12.156 2.424 0.000) 12.396 7.635 ( 3.160 -4.895 0.000) 5.827 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -2.544 -4.107 0.000) 4.831 1.877 ( 4.107 2.544 0.000) 4.831 2.104 ( -0.308 -0.268 0.000) 0.409 2.104 ( 0.268 0.308 0.000) 0.409 2.784 ( 3.322 -19.872 0.000) 20.147 2.784 ( 19.872 -3.322 0.000) 20.147 3.016 ( 5.538 -8.257 0.000) 9.942 3.016 ( 8.257 -5.538 0.000) 9.942 3.163 ( 2.205 -15.235 0.000) 15.394 3.163 ( 15.235 -2.205 0.000) 15.394 4.206 ( 0.841 -0.841 0.000) 1.190 4.206 ( 0.841 -0.841 0.000) 1.190 4.525 ( -0.154 -2.569 0.000) 2.574 4.525 ( 2.569 0.154 0.000) 2.574 4.885 ( 0.233 -1.153 0.000) 1.176 4.885 ( 1.153 -0.233 0.000) 1.176 5.222 ( -1.310 1.206 0.000) 1.780 5.222 ( -1.206 1.310 0.000) 1.780 5.887 ( 3.802 -8.687 0.000) 9.482 5.887 ( 8.687 -3.802 0.000) 9.482 6.768 ( 12.833 -17.737 0.000) 21.893 6.768 ( 17.737 -12.833 0.000) 21.893 7.593 ( 5.872 -6.810 0.000) 8.992 7.593 ( 6.810 -5.872 0.000) 8.992 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 -7.526 -11.076) 13.391 1.074 ( 0.000 -22.090 -11.462) 24.886 1.450 ( 0.000 -13.384 -18.059) 22.478 1.792 ( -0.000 -4.030 2.601) 4.796 1.900 ( 0.000 -11.565 3.270) 12.018 1.968 ( -0.000 -5.947 3.275) 6.789 2.053 ( 0.000 -14.236 2.903) 14.529 2.252 ( 0.000 -5.643 -2.438) 6.147 2.313 ( 0.000 -11.979 -2.594) 12.257 2.554 ( -0.000 -3.364 10.940) 11.445 4.074 ( -0.000 1.558 5.883) 6.086 4.416 ( -0.000 1.649 2.986) 3.411 4.432 ( -0.000 1.035 3.151) 3.317 4.619 ( 0.000 1.407 -5.547) 5.723 4.955 ( -0.000 3.340 3.505) 4.842 5.091 ( -0.000 0.158 1.528) 1.536 5.091 ( 0.000 4.581 -3.151) 5.560 5.460 ( 0.000 -0.179 -0.482) 0.514 5.481 ( 0.000 -0.758 -0.615) 0.976 5.493 ( -0.000 3.227 -1.306) 3.482 5.682 ( -0.000 -0.792 0.893) 1.194 5.821 ( 0.000 -0.424 -0.770) 0.879 5.950 ( 0.000 -16.727 -1.691) 16.812 7.221 ( -0.000 -22.722 21.614) 31.360 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -4.367 4.367 2.469) 6.652 1.958 ( 0.192 -0.192 -0.853) 0.895 2.010 ( 2.804 -2.804 -1.226) 4.151 2.045 ( 2.813 -2.813 -0.132) 3.981 3.157 ( -5.605 5.605 -0.968) 7.985 3.214 ( -3.051 3.051 1.556) 4.586 3.221 ( -2.958 2.958 0.172) 4.187 3.246 ( -1.939 1.939 0.006) 2.742 3.311 ( -4.275 4.275 -2.368) 6.493 3.371 ( -2.170 2.170 1.433) 3.387 4.075 ( -1.456 1.456 -0.020) 2.060 4.137 ( 1.591 -1.591 0.022) 2.251 4.671 ( -1.286 1.286 0.143) 1.825 4.679 ( -0.334 0.334 -0.273) 0.545 4.876 ( -2.829 2.829 -0.278) 4.010 4.954 ( 0.787 -0.787 1.120) 1.579 5.127 ( 0.007 -0.007 1.093) 1.093 5.188 ( 2.091 -2.091 -1.828) 3.477 6.057 ( -4.241 4.241 0.604) 6.027 6.122 ( -1.225 1.225 -0.692) 1.866 7.359 ( -5.968 5.968 6.414) 10.601 7.418 ( -4.805 4.805 -5.472) 8.725 7.457 ( -10.032 10.032 -3.539) 14.622 7.727 ( 4.775 -4.775 2.436) 7.179 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 -4.130 -2.052) 4.611 1.651 ( 0.000 0.018 -6.218) 6.218 1.950 ( 0.000 -4.154 0.185) 4.158 2.134 ( 0.000 -5.798 2.839) 6.456 2.249 ( 0.000 -7.663 1.273) 7.768 2.392 ( -0.000 -10.107 6.191) 11.852 2.573 ( 0.000 -13.208 -3.189) 13.588 2.574 ( 0.000 -6.454 -0.697) 6.491 2.841 ( 0.000 -19.335 4.449) 19.840 3.224 ( 0.000 -18.658 -6.715) 19.829 4.079 ( 0.000 -3.189 -1.120) 3.380 4.248 ( -0.000 1.461 4.078) 4.332 4.407 ( 0.000 -0.903 0.156) 0.916 4.647 ( -0.000 -2.059 4.461) 4.914 4.914 ( 0.000 -4.022 -3.644) 5.427 5.070 ( -0.000 -0.521 0.607) 0.800 5.187 ( 0.000 -6.863 -0.849) 6.915 5.479 ( 0.000 -0.334 -0.139) 0.362 5.510 ( -0.000 -0.302 0.982) 1.027 5.719 ( 0.000 -1.291 0.125) 1.297 5.761 ( 0.000 -4.720 -0.111) 4.721 5.851 ( 0.000 -0.443 -0.043) 0.445 6.868 ( 0.000 -14.653 -7.251) 16.349 7.464 ( -0.000 -9.332 9.485) 13.306 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 23.031 -5.067 -4.523) 24.012 1.618 ( 3.137 -5.654 -9.361) 11.377 1.877 ( 1.293 -6.029 1.241) 6.289 2.029 ( 2.791 -18.229 0.756) 18.456 2.055 ( 0.497 -8.189 1.496) 8.340 2.254 ( 14.304 -7.228 1.434) 16.090 2.345 ( 9.001 -12.534 4.679) 16.125 2.479 ( 5.376 -9.798 0.446) 11.185 2.586 ( 7.399 -11.900 3.364) 14.411 2.764 ( -0.772 -22.901 -3.531) 23.184 4.034 ( 0.444 -1.588 -2.494) 2.990 4.268 ( -0.545 0.991 4.932) 5.060 4.411 ( 1.339 -0.300 -0.150) 1.381 4.584 ( -1.314 -1.903 4.442) 5.008 4.869 ( -1.960 3.358 -2.649) 4.705 4.975 ( -6.438 -1.765 0.113) 6.676 5.171 ( 5.042 2.748 -1.905) 6.050 5.397 ( -6.686 -2.430 -0.186) 7.116 5.518 ( 2.462 -2.017 -0.611) 3.241 5.595 ( 2.537 -6.291 0.884) 6.841 5.884 ( 15.157 -4.721 0.960) 15.904 5.997 ( 11.269 -6.541 1.542) 13.120 6.602 ( 10.624 -20.043 -11.478) 25.423 7.295 ( 9.384 -15.260 15.901) 23.953 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -0.000 6.185 -0.000) 6.185 1.389 ( -0.000 12.049 -0.000) 12.049 2.033 ( -0.000 0.484 -0.000) 0.484 2.358 ( -0.000 1.771 -0.000) 1.771 2.366 ( 0.000 -2.976 0.000) 2.976 2.544 ( -0.000 0.132 -0.000) 0.132 2.676 ( -0.000 2.632 -0.000) 2.632 2.686 ( -0.000 5.665 -0.000) 5.665 3.194 ( -0.000 4.614 -0.000) 4.614 3.562 ( -0.000 9.702 -0.000) 9.702 4.131 ( 0.000 -2.027 0.000) 2.027 4.221 ( 0.000 -1.630 0.000) 1.630 4.414 ( -0.000 3.308 -0.000) 3.308 4.638 ( 0.000 -0.536 0.000) 0.536 5.030 ( -0.000 4.773 -0.000) 4.773 5.098 ( 0.000 -0.842 0.000) 0.842 5.229 ( -0.000 4.133 -0.000) 4.133 5.479 ( -0.000 0.472 -0.000) 0.472 5.713 ( 0.000 -5.585 0.000) 5.585 5.713 ( -0.000 3.068 -0.000) 3.068 5.750 ( 0.000 -0.093 0.000) 0.093 5.847 ( -0.000 0.670 -0.000) 0.670 7.000 ( -0.000 10.264 -0.000) 10.264 7.665 ( 0.000 -6.058 0.000) 6.058 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 23.564 0.892 0.000) 23.581 1.607 ( 2.171 7.422 -0.000) 7.734 2.191 ( 14.430 -3.019 0.000) 14.742 2.233 ( -3.114 -6.634 0.000) 7.329 2.312 ( -1.358 -2.707 0.000) 3.028 2.393 ( -4.455 -2.434 -0.000) 5.076 2.779 ( 7.574 -4.241 0.000) 8.681 2.806 ( 7.047 -2.230 0.000) 7.391 3.159 ( 2.161 -10.446 0.000) 10.667 3.540 ( -4.983 -6.145 0.000) 7.912 4.129 ( 2.330 -0.588 0.000) 2.403 4.197 ( -0.122 -0.373 0.000) 0.392 4.443 ( 0.154 -0.116 0.000) 0.193 4.611 ( -0.643 -1.651 0.000) 1.772 4.949 ( -6.124 -1.304 -0.000) 6.261 5.042 ( -5.241 0.046 -0.000) 5.241 5.219 ( -0.232 -2.518 0.000) 2.529 5.408 ( -6.540 0.925 -0.000) 6.606 5.576 ( 4.542 -1.971 0.000) 4.951 5.796 ( 4.996 -2.096 0.000) 5.418 6.106 ( 26.973 -6.171 0.000) 27.670 6.121 ( 19.131 0.566 0.000) 19.139 7.188 ( 8.253 0.874 0.000) 8.299 7.570 ( 2.920 -7.099 0.000) 7.676 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 4.614 3.256 0.000) 5.647 1.892 ( 5.629 -4.120 0.000) 6.976 2.075 ( 3.340 -5.093 0.000) 6.091 2.124 ( -1.332 -5.335 0.000) 5.499 2.352 ( 16.645 -2.633 0.000) 16.852 2.669 ( 21.254 -0.766 0.000) 21.268 2.721 ( 4.785 -15.847 0.000) 16.553 2.863 ( 8.830 -7.664 0.000) 11.692 2.953 ( 7.287 -13.098 0.000) 14.989 3.190 ( -3.354 -18.773 0.000) 19.070 4.174 ( 2.254 -0.399 0.000) 2.289 4.192 ( 0.485 -0.778 0.000) 0.917 4.462 ( 2.624 0.313 0.000) 2.643 4.545 ( -1.098 -3.216 0.000) 3.399 4.862 ( -0.291 -0.445 0.000) 0.532 4.915 ( -3.149 -2.474 -0.000) 4.004 5.220 ( 1.484 0.808 0.000) 1.690 5.296 ( -5.498 0.407 -0.000) 5.513 5.694 ( 9.399 -2.289 0.000) 9.673 5.801 ( 4.890 -7.687 0.000) 9.111 6.418 ( 17.159 -8.832 0.000) 19.299 6.420 ( 21.410 -12.878 0.000) 24.984 7.362 ( 13.749 -5.949 0.000) 14.980 7.484 ( 6.326 -11.091 0.000) 12.768 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -0.000 -13.237) 13.237 0.723 ( 0.000 -0.000 -13.237) 13.237 1.369 ( 0.000 -0.000 -24.661) 24.661 1.745 ( -0.000 0.000 3.124) 3.124 1.745 ( -0.000 0.000 3.124) 3.124 1.907 ( -0.000 0.000 3.491) 3.491 1.907 ( -0.000 0.000 3.491) 3.491 2.194 ( 0.000 -0.000 -2.855) 2.855 2.194 ( 0.000 -0.000 -2.855) 2.855 2.524 ( -0.000 0.000 11.882) 11.882 4.091 ( -0.000 0.000 7.870) 7.870 4.432 ( -0.000 0.000 2.171) 2.171 4.443 ( -0.000 0.000 6.142) 6.142 4.657 ( 0.000 -0.000 -8.706) 8.706 4.978 ( -0.000 0.000 2.834) 2.834 5.093 ( -0.000 0.000 1.600) 1.600 5.093 ( -0.000 0.000 1.600) 1.600 5.458 ( 0.000 -0.000 -0.520) 0.520 5.458 ( 0.000 -0.000 -0.520) 0.520 5.673 ( -0.000 0.000 0.962) 0.962 5.673 ( -0.000 0.000 0.962) 0.962 5.817 ( 0.000 -0.000 -0.839) 0.839 5.817 ( 0.000 -0.000 -0.839) 0.839 6.861 ( -0.000 0.000 19.899) 19.899 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 0.000 -5.973 -4.140) 7.268 1.599 ( 0.000 -6.077 -10.513) 12.143 1.856 ( 0.000 -5.100 0.425) 5.118 1.985 ( 0.000 -12.237 1.931) 12.389 2.067 ( 0.000 -9.996 2.282) 10.253 2.125 ( 0.000 -18.241 -0.226) 18.242 2.231 ( 0.000 -13.768 2.975) 14.086 2.429 ( 0.000 -7.565 -1.132) 7.649 2.505 ( 0.000 -13.625 7.034) 15.334 2.774 ( 0.000 -24.365 -4.181) 24.721 4.029 ( 0.000 -1.865 -1.494) 2.390 4.273 ( -0.000 0.734 6.079) 6.123 4.399 ( 0.000 0.018 -0.194) 0.195 4.600 ( -0.000 -1.797 5.155) 5.459 4.895 ( 0.000 2.410 -3.271) 4.063 5.063 ( -0.000 -0.193 0.884) 0.905 5.116 ( 0.000 0.949 -3.689) 3.809 5.472 ( 0.000 -0.279 -0.221) 0.356 5.501 ( -0.000 -0.732 0.435) 0.852 5.608 ( 0.000 -9.447 0.019) 9.447 5.691 ( 0.000 -1.405 0.292) 1.435 5.841 ( 0.000 -0.506 -0.191) 0.541 6.489 ( 0.000 -22.578 -8.860) 24.254 7.192 ( -0.000 -18.365 16.424) 24.638 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 13.912 -13.912 -7.257) 20.970 1.330 ( 13.265 -13.265 -5.530) 19.558 1.738 ( 4.345 -4.345 -6.955) 9.281 1.792 ( 3.614 -3.614 1.857) 5.438 1.922 ( 4.739 -4.739 3.282) 7.462 2.079 ( 10.856 -10.856 4.536) 16.008 2.115 ( 12.693 -12.693 -3.223) 18.238 2.317 ( 4.278 -4.278 7.981) 10.015 2.402 ( 7.329 -7.329 -2.156) 10.586 2.432 ( 7.928 -7.928 0.568) 11.226 4.010 ( 0.844 -0.844 -1.140) 1.650 4.276 ( 0.014 -0.014 7.321) 7.321 4.403 ( 0.413 -0.413 -0.439) 0.731 4.581 ( -1.162 1.162 5.247) 5.499 4.954 ( -2.942 2.942 -2.486) 4.847 5.005 ( -4.995 4.995 -0.098) 7.065 5.227 ( 0.685 -0.685 -4.778) 4.875 5.360 ( -4.405 4.405 0.076) 6.229 5.487 ( 0.591 -0.591 -0.767) 1.134 5.511 ( 2.486 -2.486 0.604) 3.568 5.799 ( 5.697 -5.697 -0.252) 8.061 5.856 ( 5.864 -5.864 1.843) 8.495 6.221 ( 16.212 -16.212 -10.184) 25.087 6.951 ( 17.382 -17.382 20.517) 32.019 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.000 0.989 -0.000) 0.989 1.592 ( -0.000 8.383 -0.000) 8.383 2.016 ( 0.000 -2.182 0.000) 2.182 2.261 ( 0.000 -6.823 0.000) 6.823 2.346 ( 0.000 -3.146 0.000) 3.146 2.481 ( 0.000 -6.315 0.000) 6.315 2.675 ( 0.000 -2.609 0.000) 2.609 2.724 ( 0.000 -1.989 0.000) 1.989 3.136 ( 0.000 -10.564 0.000) 10.564 3.599 ( 0.000 -6.701 0.000) 6.701 4.104 ( 0.000 -0.627 0.000) 0.627 4.199 ( 0.000 -0.630 0.000) 0.630 4.442 ( 0.000 -0.293 0.000) 0.293 4.618 ( 0.000 -1.601 0.000) 1.601 5.038 ( 0.000 -3.104 0.000) 3.104 5.080 ( 0.000 -0.918 0.000) 0.918 5.277 ( 0.000 -0.601 0.000) 0.601 5.484 ( -0.000 0.003 -0.000) 0.003 5.566 ( 0.000 -6.845 0.000) 6.845 5.741 ( 0.000 -0.829 0.000) 0.829 5.781 ( -0.000 2.462 -0.000) 2.462 5.854 ( -0.000 0.061 -0.000) 0.061 7.103 ( 0.000 -0.148 0.000) 0.148 7.538 ( 0.000 -7.780 0.000) 7.780 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 23.587 -2.749 0.000) 23.746 1.716 ( 1.150 3.553 -0.000) 3.735 2.076 ( -2.546 -8.422 0.000) 8.799 2.094 ( 7.882 -6.479 0.000) 10.203 2.233 ( 0.590 -5.531 0.000) 5.562 2.328 ( 7.177 -4.104 0.000) 8.268 2.634 ( 4.224 -11.256 0.000) 12.023 2.697 ( 7.174 -8.461 0.000) 11.093 2.831 ( 4.669 -20.200 0.000) 20.733 3.267 ( -3.783 -20.231 0.000) 20.582 4.127 ( 2.087 0.176 0.000) 2.094 4.185 ( 0.236 -1.077 0.000) 1.102 4.429 ( 0.835 -0.649 0.000) 1.057 4.564 ( -0.782 -2.978 0.000) 3.079 4.907 ( -3.781 -2.048 -0.000) 4.300 5.015 ( -6.077 -2.609 -0.000) 6.613 5.172 ( 2.140 -0.985 0.000) 2.356 5.419 ( -6.020 0.034 -0.000) 6.020 5.547 ( 4.819 -1.023 0.000) 4.926 5.718 ( 2.151 -5.646 0.000) 6.042 5.979 ( 21.003 -6.110 0.000) 21.874 6.089 ( 15.752 -3.927 0.000) 16.234 7.103 ( 10.676 -9.219 0.000) 14.105 7.367 ( 4.724 -13.973 0.000) 14.750 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 3.934 -4.090 0.000) 5.675 1.799 ( 4.090 -3.934 0.000) 5.675 1.986 ( 5.099 -8.085 0.000) 9.559 1.986 ( 8.085 -5.099 0.000) 9.559 2.289 ( 5.736 -16.735 0.000) 17.691 2.289 ( 16.735 -5.736 0.000) 17.691 2.641 ( 6.721 -16.665 0.000) 17.969 2.641 ( 16.665 -6.721 0.000) 17.969 2.789 ( 2.003 -17.267 0.000) 17.383 2.789 ( 17.267 -2.003 0.000) 17.383 4.164 ( 1.173 -1.342 0.000) 1.782 4.164 ( 1.342 -1.173 0.000) 1.782 4.479 ( -0.258 -2.088 0.000) 2.104 4.479 ( 2.088 0.258 0.000) 2.104 4.877 ( -2.111 -0.058 0.000) 2.112 4.877 ( 0.058 2.111 0.000) 2.112 5.278 ( -4.533 -2.318 0.000) 5.092 5.278 ( 2.318 4.533 0.000) 5.092 5.639 ( 3.621 -7.307 0.000) 8.154 5.639 ( 7.307 -3.621 0.000) 8.154 6.179 ( 11.551 -14.103 0.000) 18.230 6.179 ( 14.103 -11.551 0.000) 18.230 7.193 ( 12.930 -14.722 0.000) 19.594 7.193 ( 14.722 -12.930 0.000) 19.594 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -4.548 -6.249) 7.729 1.281 ( 0.000 -25.123 -7.024) 26.087 1.725 ( 0.000 -5.291 -6.304) 8.230 1.757 ( 0.000 -4.541 0.310) 4.551 1.884 ( 0.000 -8.187 -0.630) 8.211 1.889 ( -0.000 -6.780 3.572) 7.663 1.998 ( 0.000 -12.752 0.753) 12.774 2.297 ( -0.000 -6.438 9.968) 11.866 2.298 ( 0.000 -5.032 -1.566) 5.270 2.377 ( 0.000 -13.079 -1.654) 13.183 4.001 ( 0.000 -1.013 -0.370) 1.078 4.275 ( -0.000 -0.355 8.203) 8.210 4.399 ( 0.000 -0.022 -0.209) 0.211 4.598 ( -0.000 1.119 6.608) 6.702 4.987 ( -0.000 6.023 -3.093) 6.771 5.062 ( -0.000 0.018 1.036) 1.036 5.208 ( 0.000 3.898 -8.807) 9.631 5.468 ( 0.000 -0.111 -0.280) 0.302 5.481 ( 0.000 -1.599 0.069) 1.601 5.512 ( -0.000 5.945 0.164) 5.947 5.667 ( 0.000 -0.912 0.404) 0.997 5.833 ( 0.000 -0.305 -0.299) 0.427 6.028 ( 0.000 -21.555 -6.184) 22.425 6.742 ( -0.000 -25.798 21.394) 33.515 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 -3.008 0.000) 3.008 1.722 ( -0.000 4.659 -0.000) 4.659 1.950 ( 0.000 -4.312 0.000) 4.312 2.111 ( 0.000 -7.981 0.000) 7.981 2.233 ( 0.000 -8.129 0.000) 8.129 2.304 ( 0.000 -11.087 0.000) 11.087 2.583 ( 0.000 -6.300 0.000) 6.300 2.617 ( 0.000 -8.410 0.000) 8.410 2.782 ( 0.000 -24.280 0.000) 24.280 3.311 ( 0.000 -21.165 0.000) 21.165 4.104 ( -0.000 0.416 -0.000) 0.416 4.183 ( 0.000 -1.284 0.000) 1.284 4.422 ( 0.000 -1.097 0.000) 1.097 4.573 ( 0.000 -2.897 0.000) 2.897 4.960 ( 0.000 -3.561 0.000) 3.561 5.063 ( 0.000 -0.719 0.000) 0.719 5.197 ( 0.000 -5.132 0.000) 5.132 5.480 ( 0.000 -0.282 0.000) 0.282 5.502 ( 0.000 -0.554 0.000) 0.554 5.718 ( 0.000 -1.402 0.000) 1.402 5.762 ( 0.000 -4.791 0.000) 4.791 5.851 ( 0.000 -0.348 0.000) 0.348 6.990 ( 0.000 -11.145 0.000) 11.145 7.317 ( 0.000 -15.123 0.000) 15.123 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 24.273 -3.738 0.000) 24.559 1.733 ( 1.330 -3.487 0.000) 3.733 1.915 ( -1.654 -7.480 0.000) 7.661 1.929 ( 3.201 -11.186 0.000) 11.635 2.098 ( 4.554 -7.643 0.000) 8.897 2.190 ( 9.149 -14.730 0.000) 17.340 2.295 ( 9.373 -12.295 0.000) 15.460 2.482 ( 6.974 -13.028 0.000) 14.777 2.547 ( 9.035 -8.642 0.000) 12.503 2.803 ( -1.616 -24.057 0.000) 24.111 4.125 ( 1.709 -0.507 0.000) 1.783 4.151 ( 0.610 -2.193 0.000) 2.276 4.433 ( 1.479 1.033 0.000) 1.804 4.503 ( -0.983 -2.913 0.000) 3.074 4.901 ( -2.417 2.157 -0.000) 3.239 4.975 ( -6.649 -0.493 -0.000) 6.667 5.197 ( 4.471 3.609 0.000) 5.746 5.401 ( -6.910 -2.376 -0.000) 7.307 5.526 ( 3.273 -1.267 0.000) 3.509 5.585 ( 1.468 -6.823 0.000) 6.979 5.874 ( 14.868 -4.224 0.000) 15.456 5.978 ( 9.451 -6.816 0.000) 11.653 6.842 ( 15.599 -16.127 0.000) 22.437 7.005 ( 7.599 -22.154 0.000) 23.421 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 -0.000 -7.263) 7.263 0.953 ( 0.000 -0.000 -7.263) 7.263 1.704 ( -0.000 0.000 0.303) 0.303 1.704 ( -0.000 0.000 0.303) 0.303 1.795 ( 0.000 -0.000 -13.902) 13.902 1.822 ( -0.000 0.000 4.071) 4.071 1.822 ( -0.000 0.000 4.071) 4.071 2.246 ( 0.000 -0.000 -1.723) 1.723 2.246 ( 0.000 -0.000 -1.723) 1.723 2.250 ( -0.000 0.000 11.856) 11.856 3.991 ( -0.000 0.000 0.298) 0.298 4.270 ( -0.000 0.000 8.902) 8.902 4.400 ( -0.000 0.000 0.079) 0.079 4.614 ( -0.000 0.000 8.287) 8.287 5.062 ( -0.000 0.000 1.082) 1.082 5.062 ( -0.000 0.000 1.082) 1.082 5.238 ( 0.000 -0.000 -21.984) 21.984 5.467 ( 0.000 -0.000 -0.304) 0.304 5.467 ( 0.000 -0.000 -0.304) 0.304 5.658 ( -0.000 0.000 0.444) 0.444 5.658 ( -0.000 0.000 0.444) 0.444 5.829 ( 0.000 -0.000 -0.339) 0.339 5.829 ( 0.000 -0.000 -0.339) 0.339 6.358 ( -0.000 0.000 25.126) 25.126 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 -4.719 0.000) 4.719 1.744 ( 0.000 -5.500 0.000) 5.500 1.855 ( 0.000 -4.967 0.000) 4.967 1.955 ( 0.000 -7.499 0.000) 7.499 2.038 ( 0.000 -10.874 0.000) 10.874 2.063 ( 0.000 -12.463 0.000) 12.463 2.251 ( 0.000 -24.601 0.000) 24.601 2.409 ( 0.000 -12.050 0.000) 12.050 2.442 ( 0.000 -7.304 0.000) 7.304 2.823 ( 0.000 -25.751 0.000) 25.751 4.107 ( 0.000 -0.403 0.000) 0.403 4.145 ( 0.000 -2.406 0.000) 2.406 4.418 ( -0.000 0.820 -0.000) 0.820 4.513 ( 0.000 -2.815 0.000) 2.815 4.934 ( -0.000 1.620 -0.000) 1.620 5.053 ( 0.000 -0.316 0.000) 0.316 5.166 ( -0.000 3.347 -0.000) 3.347 5.475 ( 0.000 -0.238 0.000) 0.238 5.497 ( 0.000 -0.343 0.000) 0.343 5.608 ( 0.000 -9.375 0.000) 9.375 5.688 ( 0.000 -1.488 0.000) 1.488 5.843 ( 0.000 -0.429 0.000) 0.429 6.669 ( 0.000 -20.643 0.000) 20.643 6.925 ( 0.000 -24.166 0.000) 24.166 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 2.312 -25.671 0.000) 25.775 1.385 ( 25.671 -2.312 0.000) 25.775 1.795 ( 1.596 -3.656 0.000) 3.989 1.795 ( 3.656 -1.596 0.000) 3.989 1.949 ( 7.565 -7.619 0.000) 10.737 1.949 ( 7.619 -7.565 0.000) 10.737 2.183 ( 3.715 -14.149 0.000) 14.629 2.183 ( 14.149 -3.715 0.000) 14.629 2.431 ( 3.380 -11.804 0.000) 12.278 2.431 ( 11.804 -3.380 0.000) 12.278 4.109 ( 1.290 -1.346 0.000) 1.865 4.109 ( 1.346 -1.290 0.000) 1.865 4.457 ( -0.129 -0.623 0.000) 0.637 4.457 ( 0.623 0.129 0.000) 0.637 4.995 ( -5.679 1.876 -0.000) 5.981 4.995 ( -1.876 5.679 -0.000) 5.981 5.327 ( -8.693 -1.856 0.000) 8.889 5.327 ( 1.856 8.693 0.000) 8.889 5.500 ( 1.325 -1.554 0.000) 2.042 5.500 ( 1.554 -1.325 0.000) 2.042 5.819 ( 1.203 -9.293 0.000) 9.371 5.819 ( 9.293 -1.203 0.000) 9.371 6.526 ( 17.324 -20.563 0.000) 26.888 6.526 ( 20.563 -17.324 0.000) 26.888 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.000 -3.525 0.000) 3.525 1.362 ( 0.000 -26.583 0.000) 26.583 1.766 ( 0.000 -3.526 0.000) 3.526 1.815 ( 0.000 -6.606 0.000) 6.606 1.836 ( 0.000 -8.334 0.000) 8.334 1.841 ( 0.000 -8.906 0.000) 8.906 2.028 ( 0.000 -1.410 0.000) 1.410 2.157 ( 0.000 -12.072 0.000) 12.072 2.316 ( 0.000 -4.867 0.000) 4.867 2.400 ( 0.000 -14.244 0.000) 14.244 4.090 ( 0.000 -0.940 0.000) 0.940 4.099 ( 0.000 -1.852 0.000) 1.852 4.441 ( -0.000 1.086 -0.000) 1.086 4.468 ( 0.000 -1.562 0.000) 1.562 5.014 ( -0.000 4.543 -0.000) 4.543 5.050 ( 0.000 -0.037 0.000) 0.037 5.355 ( -0.000 15.305 -0.000) 15.305 5.472 ( 0.000 -0.086 0.000) 0.086 5.483 ( -0.000 0.324 -0.000) 0.324 5.491 ( -0.000 0.480 -0.000) 0.480 5.663 ( 0.000 -0.957 0.000) 0.957 5.836 ( 0.000 -0.261 0.000) 0.261 6.202 ( 0.000 -25.188 0.000) 25.188 6.383 ( 0.000 -29.448 0.000) 29.448 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 -0.000 -0.000) 0.000 1.034 ( 0.000 -0.000 -0.000) 0.000 1.729 ( 0.000 -0.000 -0.000) 0.000 1.729 ( 0.000 -0.000 -0.000) 0.000 1.747 ( -0.000 0.000 0.000) 0.000 1.747 ( -0.000 0.000 0.000) 0.000 2.026 ( 0.000 -0.000 -8.896) 8.896 2.026 ( -0.000 0.000 8.896) 8.896 2.266 ( 0.000 -0.000 -0.000) 0.000 2.266 ( 0.000 -0.000 -0.000) 0.000 4.080 ( 0.000 -0.000 -7.461) 7.461 4.080 ( -0.000 0.000 7.461) 7.461 4.453 ( 0.000 -0.000 -5.174) 5.174 4.453 ( -0.000 0.000 5.174) 5.174 5.050 ( 0.000 -0.000 -0.000) 0.000 5.050 ( 0.000 -0.000 -0.000) 0.000 5.471 ( 0.000 -0.000 -0.000) 0.000 5.471 ( 0.000 -0.000 -0.000) 0.000 5.653 ( 0.000 -0.000 -0.000) 0.000 5.653 ( 0.000 -0.000 -0.000) 0.000 5.784 ( 0.000 -0.000 -26.263) 26.263 5.784 ( -0.000 0.000 26.263) 26.263 5.833 ( 0.000 -0.000 -0.000) 0.000 5.833 ( 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 3/15552 10.0 1007.659 1007.659 707.714 0.000 -0.000 -0.000 3/15552 20.0 243.217 243.217 128.736 0.000 -0.000 -0.000 3/15552 30.0 106.519 106.519 43.284 0.000 -0.000 -0.000 3/15552 40.0 59.893 59.893 21.357 0.000 -0.000 -0.000 3/15552 50.0 38.644 38.644 13.177 0.000 -0.000 -0.000 3/15552 60.0 27.456 27.456 9.255 0.000 -0.000 -0.000 3/15552 70.0 20.935 20.935 7.053 0.000 -0.000 -0.000 3/15552 80.0 16.808 16.808 5.677 0.000 -0.000 -0.000 3/15552 90.0 14.015 14.015 4.749 0.000 -0.000 -0.000 3/15552 100.0 12.020 12.020 4.084 0.000 -0.000 -0.000 3/15552 110.0 10.531 10.531 3.587 0.000 -0.000 -0.000 3/15552 120.0 9.380 9.380 3.201 0.000 -0.000 -0.000 3/15552 130.0 8.464 8.464 2.893 0.000 -0.000 -0.000 3/15552 140.0 7.718 7.718 2.641 0.000 -0.000 -0.000 3/15552 150.0 7.099 7.099 2.431 0.000 -0.000 -0.000 3/15552 160.0 6.575 6.575 2.254 0.000 -0.000 -0.000 3/15552 170.0 6.127 6.127 2.101 0.000 -0.000 -0.000 3/15552 180.0 5.738 5.738 1.969 0.000 -0.000 -0.000 3/15552 190.0 5.398 5.398 1.853 0.000 -0.000 -0.000 3/15552 200.0 5.097 5.097 1.751 0.000 -0.000 -0.000 3/15552 210.0 4.830 4.830 1.659 0.000 -0.000 -0.000 3/15552 220.0 4.590 4.590 1.577 0.000 -0.000 -0.000 3/15552 230.0 4.373 4.373 1.503 0.000 -0.000 -0.000 3/15552 240.0 4.177 4.177 1.436 0.000 -0.000 -0.000 3/15552 250.0 3.998 3.998 1.374 0.000 -0.000 -0.000 3/15552 260.0 3.835 3.835 1.318 0.000 -0.000 -0.000 3/15552 270.0 3.684 3.684 1.267 0.000 -0.000 -0.000 3/15552 280.0 3.545 3.545 1.219 0.000 -0.000 -0.000 3/15552 290.0 3.417 3.417 1.175 0.000 -0.000 -0.000 3/15552 300.0 3.298 3.298 1.134 0.000 -0.000 -0.000 3/15552 310.0 3.187 3.187 1.096 0.000 -0.000 -0.000 3/15552 320.0 3.083 3.083 1.060 0.000 -0.000 -0.000 3/15552 330.0 2.986 2.986 1.027 0.000 -0.000 -0.000 3/15552 340.0 2.895 2.895 0.996 0.000 -0.000 -0.000 3/15552 350.0 2.810 2.810 0.966 0.000 -0.000 -0.000 3/15552 360.0 2.729 2.729 0.939 0.000 -0.000 -0.000 3/15552 370.0 2.653 2.653 0.913 0.000 -0.000 -0.000 3/15552 380.0 2.582 2.582 0.888 0.000 -0.000 -0.000 3/15552 390.0 2.514 2.514 0.865 0.000 -0.000 -0.000 3/15552 400.0 2.449 2.449 0.843 0.000 -0.000 -0.000 3/15552 410.0 2.388 2.388 0.822 0.000 -0.000 -0.000 3/15552 420.0 2.330 2.330 0.802 0.000 -0.000 -0.000 3/15552 430.0 2.275 2.275 0.783 0.000 -0.000 -0.000 3/15552 440.0 2.222 2.222 0.764 0.000 -0.000 -0.000 3/15552 450.0 2.172 2.172 0.747 0.000 -0.000 -0.000 3/15552 460.0 2.124 2.124 0.731 0.000 -0.000 -0.000 3/15552 470.0 2.078 2.078 0.715 0.000 -0.000 -0.000 3/15552 480.0 2.034 2.034 0.700 0.000 -0.000 -0.000 3/15552 490.0 1.992 1.992 0.685 0.000 -0.000 -0.000 3/15552 500.0 1.952 1.952 0.671 0.000 -0.000 -0.000 3/15552 510.0 1.913 1.913 0.658 0.000 -0.000 -0.000 3/15552 520.0 1.875 1.875 0.645 0.000 -0.000 -0.000 3/15552 530.0 1.840 1.840 0.633 0.000 -0.000 -0.000 3/15552 540.0 1.805 1.805 0.621 0.000 -0.000 -0.000 3/15552 550.0 1.772 1.772 0.610 0.000 -0.000 -0.000 3/15552 560.0 1.740 1.740 0.599 0.000 -0.000 -0.000 3/15552 570.0 1.709 1.709 0.588 0.000 -0.000 -0.000 3/15552 580.0 1.679 1.679 0.578 0.000 -0.000 -0.000 3/15552 590.0 1.651 1.651 0.568 0.000 -0.000 -0.000 3/15552 600.0 1.623 1.623 0.558 0.000 -0.000 -0.000 3/15552 610.0 1.596 1.596 0.549 0.000 -0.000 -0.000 3/15552 620.0 1.570 1.570 0.540 0.000 -0.000 -0.000 3/15552 630.0 1.545 1.545 0.531 0.000 -0.000 -0.000 3/15552 640.0 1.521 1.521 0.523 0.000 -0.000 -0.000 3/15552 650.0 1.497 1.497 0.515 0.000 -0.000 -0.000 3/15552 660.0 1.474 1.474 0.507 0.000 -0.000 -0.000 3/15552 670.0 1.452 1.452 0.499 0.000 -0.000 -0.000 3/15552 680.0 1.431 1.431 0.492 0.000 -0.000 -0.000 3/15552 690.0 1.410 1.410 0.485 0.000 -0.000 -0.000 3/15552 700.0 1.390 1.390 0.478 0.000 -0.000 -0.000 3/15552 710.0 1.370 1.370 0.471 0.000 -0.000 -0.000 3/15552 720.0 1.351 1.351 0.465 0.000 -0.000 -0.000 3/15552 730.0 1.332 1.332 0.458 0.000 -0.000 -0.000 3/15552 740.0 1.314 1.314 0.452 0.000 -0.000 -0.000 3/15552 750.0 1.297 1.297 0.446 0.000 -0.000 -0.000 3/15552 760.0 1.279 1.279 0.440 0.000 -0.000 -0.000 3/15552 770.0 1.263 1.263 0.434 0.000 -0.000 -0.000 3/15552 780.0 1.246 1.246 0.429 0.000 -0.000 -0.000 3/15552 790.0 1.231 1.231 0.423 0.000 -0.000 -0.000 3/15552 800.0 1.215 1.215 0.418 0.000 -0.000 -0.000 3/15552 810.0 1.200 1.200 0.413 0.000 -0.000 -0.000 3/15552 820.0 1.185 1.185 0.408 0.000 -0.000 -0.000 3/15552 830.0 1.171 1.171 0.403 0.000 -0.000 -0.000 3/15552 840.0 1.157 1.157 0.398 0.000 -0.000 -0.000 3/15552 850.0 1.143 1.143 0.393 0.000 -0.000 -0.000 3/15552 860.0 1.130 1.130 0.389 0.000 -0.000 -0.000 3/15552 870.0 1.117 1.117 0.384 0.000 -0.000 -0.000 3/15552 880.0 1.104 1.104 0.380 0.000 -0.000 -0.000 3/15552 890.0 1.092 1.092 0.376 0.000 -0.000 -0.000 3/15552 900.0 1.080 1.080 0.371 0.000 -0.000 -0.000 3/15552 910.0 1.068 1.068 0.367 0.000 -0.000 -0.000 3/15552 920.0 1.056 1.056 0.363 0.000 -0.000 -0.000 3/15552 930.0 1.045 1.045 0.359 0.000 -0.000 -0.000 3/15552 940.0 1.034 1.034 0.355 0.000 -0.000 -0.000 3/15552 950.0 1.023 1.023 0.352 0.000 -0.000 -0.000 3/15552 960.0 1.012 1.012 0.348 0.000 -0.000 -0.000 3/15552 970.0 1.002 1.002 0.344 0.000 -0.000 -0.000 3/15552 980.0 0.991 0.991 0.341 0.000 -0.000 -0.000 3/15552 990.0 0.981 0.981 0.337 0.000 -0.000 -0.000 3/15552 1000.0 0.972 0.972 0.334 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:22:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|