----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:31:49]------------------------- 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 -2.819999930000000 2.819999930000000 5.703984630000000 b 2.819999930000000 -2.819999930000000 5.703984630000000 c 2.819999930000000 2.819999930000000 -5.703984630000000 Atomic positions (fractional): *1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *3 Se 0.99810132294584 0.49810132294584 0.50000000000000 78.960 4 Se 0.24810132294584 0.24810132294584 0.00000000000000 78.960 5 Se 0.50189867705416 0.00189867705416 0.50000000000000 78.960 6 Se 0.75189867705416 0.75189867705416 0.00000000000000 78.960 *7 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.639999860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.639999860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.407969260000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *5 Se 0.00000000000000 0.50000000000000 0.49810132294584 78.960 > 3 6 Se 0.00000000000000 0.00000000000000 0.24810132294584 78.960 > 4 7 Se 0.00000000000000 0.50000000000000 0.00189867705416 78.960 > 5 8 Se 0.50000000000000 0.50000000000000 0.25189867705416 78.960 > 6 9 Se 0.50000000000000 0.00000000000000 0.99810132294584 78.960 > 3 10 Se 0.50000000000000 0.50000000000000 0.74810132294584 78.960 > 4 11 Se 0.50000000000000 0.00000000000000 0.50189867705416 78.960 > 5 12 Se 0.00000000000000 0.00000000000000 0.75189867705416 78.960 > 6 *13 Tb 0.00000000000000 0.50000000000000 0.25000000000000 158.925 > 7 14 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 8 15 Tb 0.50000000000000 0.00000000000000 0.75000000000000 158.925 > 7 16 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.919999579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.919999579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.407969260000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 2 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 2 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 2 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 2 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 2 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 2 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 2 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 2 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 Se 0.00000000000000 0.16666666666667 0.49810132294584 78.960 > 3 38 Se 0.33333333333333 0.16666666666667 0.49810132294584 78.960 > 3 39 Se 0.66666666666667 0.16666666666667 0.49810132294584 78.960 > 3 40 Se 0.00000000000000 0.50000000000000 0.49810132294584 78.960 > 3 41 Se 0.33333333333333 0.50000000000000 0.49810132294584 78.960 > 3 42 Se 0.66666666666667 0.50000000000000 0.49810132294584 78.960 > 3 43 Se 0.00000000000000 0.83333333333333 0.49810132294584 78.960 > 3 44 Se 0.33333333333333 0.83333333333333 0.49810132294584 78.960 > 3 45 Se 0.66666666666667 0.83333333333333 0.49810132294584 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.24810132294584 78.960 > 4 47 Se 0.33333333333333 0.00000000000000 0.24810132294584 78.960 > 4 48 Se 0.66666666666667 0.00000000000000 0.24810132294584 78.960 > 4 49 Se 0.00000000000000 0.33333333333333 0.24810132294584 78.960 > 4 50 Se 0.33333333333333 0.33333333333333 0.24810132294584 78.960 > 4 51 Se 0.66666666666667 0.33333333333333 0.24810132294584 78.960 > 4 52 Se 0.00000000000000 0.66666666666667 0.24810132294584 78.960 > 4 53 Se 0.33333333333333 0.66666666666667 0.24810132294584 78.960 > 4 54 Se 0.66666666666667 0.66666666666667 0.24810132294584 78.960 > 4 55 Se 0.00000000000000 0.16666666666667 0.00189867705416 78.960 > 5 56 Se 0.33333333333333 0.16666666666667 0.00189867705416 78.960 > 5 57 Se 0.66666666666667 0.16666666666667 0.00189867705416 78.960 > 5 58 Se 0.00000000000000 0.50000000000000 0.00189867705416 78.960 > 5 59 Se 0.33333333333333 0.50000000000000 0.00189867705416 78.960 > 5 60 Se 0.66666666666667 0.50000000000000 0.00189867705416 78.960 > 5 61 Se 0.00000000000000 0.83333333333333 0.00189867705416 78.960 > 5 62 Se 0.33333333333333 0.83333333333333 0.00189867705416 78.960 > 5 63 Se 0.66666666666667 0.83333333333333 0.00189867705416 78.960 > 5 64 Se 0.16666666666667 0.16666666666667 0.25189867705416 78.960 > 6 65 Se 0.50000000000000 0.16666666666667 0.25189867705416 78.960 > 6 66 Se 0.83333333333333 0.16666666666667 0.25189867705416 78.960 > 6 67 Se 0.16666666666667 0.50000000000000 0.25189867705416 78.960 > 6 68 Se 0.50000000000000 0.50000000000000 0.25189867705416 78.960 > 6 69 Se 0.83333333333333 0.50000000000000 0.25189867705416 78.960 > 6 70 Se 0.16666666666667 0.83333333333333 0.25189867705416 78.960 > 6 71 Se 0.50000000000000 0.83333333333333 0.25189867705416 78.960 > 6 72 Se 0.83333333333333 0.83333333333333 0.25189867705416 78.960 > 6 73 Se 0.16666666666667 0.00000000000000 0.99810132294584 78.960 > 3 74 Se 0.50000000000000 0.00000000000000 0.99810132294584 78.960 > 3 75 Se 0.83333333333333 0.00000000000000 0.99810132294584 78.960 > 3 76 Se 0.16666666666667 0.33333333333333 0.99810132294584 78.960 > 3 77 Se 0.50000000000000 0.33333333333333 0.99810132294584 78.960 > 3 78 Se 0.83333333333333 0.33333333333333 0.99810132294584 78.960 > 3 79 Se 0.16666666666667 0.66666666666667 0.99810132294584 78.960 > 3 80 Se 0.50000000000000 0.66666666666667 0.99810132294584 78.960 > 3 81 Se 0.83333333333333 0.66666666666667 0.99810132294584 78.960 > 3 82 Se 0.16666666666667 0.16666666666667 0.74810132294584 78.960 > 4 83 Se 0.50000000000000 0.16666666666667 0.74810132294584 78.960 > 4 84 Se 0.83333333333333 0.16666666666667 0.74810132294584 78.960 > 4 85 Se 0.16666666666667 0.50000000000000 0.74810132294584 78.960 > 4 86 Se 0.50000000000000 0.50000000000000 0.74810132294584 78.960 > 4 87 Se 0.83333333333333 0.50000000000000 0.74810132294584 78.960 > 4 88 Se 0.16666666666667 0.83333333333333 0.74810132294584 78.960 > 4 89 Se 0.50000000000000 0.83333333333333 0.74810132294584 78.960 > 4 90 Se 0.83333333333333 0.83333333333333 0.74810132294584 78.960 > 4 91 Se 0.16666666666667 0.00000000000000 0.50189867705416 78.960 > 5 92 Se 0.50000000000000 0.00000000000000 0.50189867705416 78.960 > 5 93 Se 0.83333333333333 0.00000000000000 0.50189867705416 78.960 > 5 94 Se 0.16666666666667 0.33333333333333 0.50189867705416 78.960 > 5 95 Se 0.50000000000000 0.33333333333333 0.50189867705416 78.960 > 5 96 Se 0.83333333333333 0.33333333333333 0.50189867705416 78.960 > 5 97 Se 0.16666666666667 0.66666666666667 0.50189867705416 78.960 > 5 98 Se 0.50000000000000 0.66666666666667 0.50189867705416 78.960 > 5 99 Se 0.83333333333333 0.66666666666667 0.50189867705416 78.960 > 5 100 Se 0.00000000000000 0.00000000000000 0.75189867705416 78.960 > 6 101 Se 0.33333333333333 0.00000000000000 0.75189867705416 78.960 > 6 102 Se 0.66666666666667 0.00000000000000 0.75189867705416 78.960 > 6 103 Se 0.00000000000000 0.33333333333333 0.75189867705416 78.960 > 6 104 Se 0.33333333333333 0.33333333333333 0.75189867705416 78.960 > 6 105 Se 0.66666666666667 0.33333333333333 0.75189867705416 78.960 > 6 106 Se 0.00000000000000 0.66666666666667 0.75189867705416 78.960 > 6 107 Se 0.33333333333333 0.66666666666667 0.75189867705416 78.960 > 6 108 Se 0.66666666666667 0.66666666666667 0.75189867705416 78.960 > 6 *109 Tb 0.00000000000000 0.16666666666667 0.25000000000000 158.925 > 7 110 Tb 0.33333333333333 0.16666666666667 0.25000000000000 158.925 > 7 111 Tb 0.66666666666667 0.16666666666667 0.25000000000000 158.925 > 7 112 Tb 0.00000000000000 0.50000000000000 0.25000000000000 158.925 > 7 113 Tb 0.33333333333333 0.50000000000000 0.25000000000000 158.925 > 7 114 Tb 0.66666666666667 0.50000000000000 0.25000000000000 158.925 > 7 115 Tb 0.00000000000000 0.83333333333333 0.25000000000000 158.925 > 7 116 Tb 0.33333333333333 0.83333333333333 0.25000000000000 158.925 > 7 117 Tb 0.66666666666667 0.83333333333333 0.25000000000000 158.925 > 7 118 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 8 119 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 8 120 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 8 121 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 8 122 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 8 123 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 8 124 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 8 125 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 8 126 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 8 127 Tb 0.16666666666667 0.00000000000000 0.75000000000000 158.925 > 7 128 Tb 0.50000000000000 0.00000000000000 0.75000000000000 158.925 > 7 129 Tb 0.83333333333333 0.00000000000000 0.75000000000000 158.925 > 7 130 Tb 0.16666666666667 0.33333333333333 0.75000000000000 158.925 > 7 131 Tb 0.50000000000000 0.33333333333333 0.75000000000000 158.925 > 7 132 Tb 0.83333333333333 0.33333333333333 0.75000000000000 158.925 > 7 133 Tb 0.16666666666667 0.66666666666667 0.75000000000000 158.925 > 7 134 Tb 0.50000000000000 0.66666666666667 0.75000000000000 158.925 > 7 135 Tb 0.83333333333333 0.66666666666667 0.75000000000000 158.925 > 7 136 Tb 0.16666666666667 0.16666666666667 0.50000000000000 158.925 > 8 137 Tb 0.50000000000000 0.16666666666667 0.50000000000000 158.925 > 8 138 Tb 0.83333333333333 0.16666666666667 0.50000000000000 158.925 > 8 139 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 8 140 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 8 141 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 8 142 Tb 0.16666666666667 0.83333333333333 0.50000000000000 158.925 > 8 143 Tb 0.50000000000000 0.83333333333333 0.50000000000000 158.925 > 8 144 Tb 0.83333333333333 0.83333333333333 0.50000000000000 158.925 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8755106 0.0000000 0.0000000 0.0000000 7.8755106 0.0000000 0.0000000 0.0000000 7.2158957 -------------------------- Born effective charges -------------------------- 1 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 2 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 3 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 4 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 5 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 6 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 7 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 8 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.416 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:31:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:55]------------------------- 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 -2.819999930000000 2.819999930000000 5.703984630000000 b 2.819999930000000 -2.819999930000000 5.703984630000000 c 2.819999930000000 2.819999930000000 -5.703984630000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.99810132294584 0.49810132294584 0.50000000000000 78.960 4 Se 0.24810132294584 0.24810132294584 0.00000000000000 78.960 5 Se 0.50189867705416 0.00189867705416 0.50000000000000 78.960 6 Se 0.75189867705416 0.75189867705416 0.00000000000000 78.960 7 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.919999579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.919999579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.407969260000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Se 0.00000000000000 0.16666666666667 0.49810132294584 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.49810132294584 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.49810132294584 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.49810132294584 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.49810132294584 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.49810132294584 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.49810132294584 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.49810132294584 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.49810132294584 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.24810132294584 78.960 > 46 47 Se 0.33333333333333 0.00000000000000 0.24810132294584 78.960 > 46 48 Se 0.66666666666667 0.00000000000000 0.24810132294584 78.960 > 46 49 Se 0.00000000000000 0.33333333333333 0.24810132294584 78.960 > 46 50 Se 0.33333333333333 0.33333333333333 0.24810132294584 78.960 > 46 51 Se 0.66666666666667 0.33333333333333 0.24810132294584 78.960 > 46 52 Se 0.00000000000000 0.66666666666667 0.24810132294584 78.960 > 46 53 Se 0.33333333333333 0.66666666666667 0.24810132294584 78.960 > 46 54 Se 0.66666666666667 0.66666666666667 0.24810132294584 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.00189867705416 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.00189867705416 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.00189867705416 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.00189867705416 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.00189867705416 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.00189867705416 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.00189867705416 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.00189867705416 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.00189867705416 78.960 > 55 64 Se 0.16666666666667 0.16666666666667 0.25189867705416 78.960 > 64 65 Se 0.50000000000000 0.16666666666667 0.25189867705416 78.960 > 64 66 Se 0.83333333333333 0.16666666666667 0.25189867705416 78.960 > 64 67 Se 0.16666666666667 0.50000000000000 0.25189867705416 78.960 > 64 68 Se 0.50000000000000 0.50000000000000 0.25189867705416 78.960 > 64 69 Se 0.83333333333333 0.50000000000000 0.25189867705416 78.960 > 64 70 Se 0.16666666666667 0.83333333333333 0.25189867705416 78.960 > 64 71 Se 0.50000000000000 0.83333333333333 0.25189867705416 78.960 > 64 72 Se 0.83333333333333 0.83333333333333 0.25189867705416 78.960 > 64 73 Se 0.16666666666667 0.00000000000000 0.99810132294584 78.960 > 37 74 Se 0.50000000000000 0.00000000000000 0.99810132294584 78.960 > 37 75 Se 0.83333333333333 0.00000000000000 0.99810132294584 78.960 > 37 76 Se 0.16666666666667 0.33333333333333 0.99810132294584 78.960 > 37 77 Se 0.50000000000000 0.33333333333333 0.99810132294584 78.960 > 37 78 Se 0.83333333333333 0.33333333333333 0.99810132294584 78.960 > 37 79 Se 0.16666666666667 0.66666666666667 0.99810132294584 78.960 > 37 80 Se 0.50000000000000 0.66666666666667 0.99810132294584 78.960 > 37 81 Se 0.83333333333333 0.66666666666667 0.99810132294584 78.960 > 37 82 Se 0.16666666666667 0.16666666666667 0.74810132294584 78.960 > 46 83 Se 0.50000000000000 0.16666666666667 0.74810132294584 78.960 > 46 84 Se 0.83333333333333 0.16666666666667 0.74810132294584 78.960 > 46 85 Se 0.16666666666667 0.50000000000000 0.74810132294584 78.960 > 46 86 Se 0.50000000000000 0.50000000000000 0.74810132294584 78.960 > 46 87 Se 0.83333333333333 0.50000000000000 0.74810132294584 78.960 > 46 88 Se 0.16666666666667 0.83333333333333 0.74810132294584 78.960 > 46 89 Se 0.50000000000000 0.83333333333333 0.74810132294584 78.960 > 46 90 Se 0.83333333333333 0.83333333333333 0.74810132294584 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.50189867705416 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.50189867705416 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.50189867705416 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.50189867705416 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.50189867705416 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.50189867705416 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.50189867705416 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.50189867705416 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.50189867705416 78.960 > 55 100 Se 0.00000000000000 0.00000000000000 0.75189867705416 78.960 > 64 101 Se 0.33333333333333 0.00000000000000 0.75189867705416 78.960 > 64 102 Se 0.66666666666667 0.00000000000000 0.75189867705416 78.960 > 64 103 Se 0.00000000000000 0.33333333333333 0.75189867705416 78.960 > 64 104 Se 0.33333333333333 0.33333333333333 0.75189867705416 78.960 > 64 105 Se 0.66666666666667 0.33333333333333 0.75189867705416 78.960 > 64 106 Se 0.00000000000000 0.66666666666667 0.75189867705416 78.960 > 64 107 Se 0.33333333333333 0.66666666666667 0.75189867705416 78.960 > 64 108 Se 0.66666666666667 0.66666666666667 0.75189867705416 78.960 > 64 109 Tb 0.00000000000000 0.16666666666667 0.25000000000000 158.925 > 109 110 Tb 0.33333333333333 0.16666666666667 0.25000000000000 158.925 > 109 111 Tb 0.66666666666667 0.16666666666667 0.25000000000000 158.925 > 109 112 Tb 0.00000000000000 0.50000000000000 0.25000000000000 158.925 > 109 113 Tb 0.33333333333333 0.50000000000000 0.25000000000000 158.925 > 109 114 Tb 0.66666666666667 0.50000000000000 0.25000000000000 158.925 > 109 115 Tb 0.00000000000000 0.83333333333333 0.25000000000000 158.925 > 109 116 Tb 0.33333333333333 0.83333333333333 0.25000000000000 158.925 > 109 117 Tb 0.66666666666667 0.83333333333333 0.25000000000000 158.925 > 109 118 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 118 119 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 118 120 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 118 121 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 118 122 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 118 123 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 118 124 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 118 125 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 118 126 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 118 127 Tb 0.16666666666667 0.00000000000000 0.75000000000000 158.925 > 109 128 Tb 0.50000000000000 0.00000000000000 0.75000000000000 158.925 > 109 129 Tb 0.83333333333333 0.00000000000000 0.75000000000000 158.925 > 109 130 Tb 0.16666666666667 0.33333333333333 0.75000000000000 158.925 > 109 131 Tb 0.50000000000000 0.33333333333333 0.75000000000000 158.925 > 109 132 Tb 0.83333333333333 0.33333333333333 0.75000000000000 158.925 > 109 133 Tb 0.16666666666667 0.66666666666667 0.75000000000000 158.925 > 109 134 Tb 0.50000000000000 0.66666666666667 0.75000000000000 158.925 > 109 135 Tb 0.83333333333333 0.66666666666667 0.75000000000000 158.925 > 109 136 Tb 0.16666666666667 0.16666666666667 0.50000000000000 158.925 > 118 137 Tb 0.50000000000000 0.16666666666667 0.50000000000000 158.925 > 118 138 Tb 0.83333333333333 0.16666666666667 0.50000000000000 158.925 > 118 139 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 118 140 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 118 141 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 118 142 Tb 0.16666666666667 0.83333333333333 0.50000000000000 158.925 > 118 143 Tb 0.50000000000000 0.83333333333333 0.50000000000000 158.925 > 118 144 Tb 0.83333333333333 0.83333333333333 0.50000000000000 158.925 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8755106 0.0000000 0.0000000 0.0000000 7.8755106 0.0000000 0.0000000 0.0000000 7.2158957 -------------------------- Born effective charges -------------------------- 1 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 2 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 3 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 4 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 5 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 6 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 7 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 8 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:05]------------------------- 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 -2.819999930000000 2.819999930000000 5.703984630000000 b 2.819999930000000 -2.819999930000000 5.703984630000000 c 2.819999930000000 2.819999930000000 -5.703984630000000 Atomic positions (fractional): 1 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Se 0.99810132294584 0.49810132294584 0.50000000000000 78.960 4 Se 0.24810132294584 0.24810132294584 0.00000000000000 78.960 5 Se 0.50189867705416 0.00189867705416 0.50000000000000 78.960 6 Se 0.75189867705416 0.75189867705416 0.00000000000000 78.960 7 Tb 0.75000000000000 0.25000000000000 0.50000000000000 158.925 8 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.919999579999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.919999579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.407969260000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 1 3 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 1 4 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 1 5 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 1 6 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 1 7 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 1 8 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 1 9 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 10 11 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 10 12 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 10 13 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 10 14 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 10 15 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 10 16 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 10 17 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 10 18 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 10 19 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 1 20 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 1 21 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 1 22 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 23 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 1 24 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 1 25 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 1 26 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 1 27 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 1 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 37 Se 0.00000000000000 0.16666666666667 0.49810132294584 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.49810132294584 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.49810132294584 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.49810132294584 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.49810132294584 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.49810132294584 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.49810132294584 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.49810132294584 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.49810132294584 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.24810132294584 78.960 > 46 47 Se 0.33333333333333 0.00000000000000 0.24810132294584 78.960 > 46 48 Se 0.66666666666667 0.00000000000000 0.24810132294584 78.960 > 46 49 Se 0.00000000000000 0.33333333333333 0.24810132294584 78.960 > 46 50 Se 0.33333333333333 0.33333333333333 0.24810132294584 78.960 > 46 51 Se 0.66666666666667 0.33333333333333 0.24810132294584 78.960 > 46 52 Se 0.00000000000000 0.66666666666667 0.24810132294584 78.960 > 46 53 Se 0.33333333333333 0.66666666666667 0.24810132294584 78.960 > 46 54 Se 0.66666666666667 0.66666666666667 0.24810132294584 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.00189867705416 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.00189867705416 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.00189867705416 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.00189867705416 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.00189867705416 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.00189867705416 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.00189867705416 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.00189867705416 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.00189867705416 78.960 > 55 64 Se 0.16666666666667 0.16666666666667 0.25189867705416 78.960 > 64 65 Se 0.50000000000000 0.16666666666667 0.25189867705416 78.960 > 64 66 Se 0.83333333333333 0.16666666666667 0.25189867705416 78.960 > 64 67 Se 0.16666666666667 0.50000000000000 0.25189867705416 78.960 > 64 68 Se 0.50000000000000 0.50000000000000 0.25189867705416 78.960 > 64 69 Se 0.83333333333333 0.50000000000000 0.25189867705416 78.960 > 64 70 Se 0.16666666666667 0.83333333333333 0.25189867705416 78.960 > 64 71 Se 0.50000000000000 0.83333333333333 0.25189867705416 78.960 > 64 72 Se 0.83333333333333 0.83333333333333 0.25189867705416 78.960 > 64 73 Se 0.16666666666667 0.00000000000000 0.99810132294584 78.960 > 37 74 Se 0.50000000000000 0.00000000000000 0.99810132294584 78.960 > 37 75 Se 0.83333333333333 0.00000000000000 0.99810132294584 78.960 > 37 76 Se 0.16666666666667 0.33333333333333 0.99810132294584 78.960 > 37 77 Se 0.50000000000000 0.33333333333333 0.99810132294584 78.960 > 37 78 Se 0.83333333333333 0.33333333333333 0.99810132294584 78.960 > 37 79 Se 0.16666666666667 0.66666666666667 0.99810132294584 78.960 > 37 80 Se 0.50000000000000 0.66666666666667 0.99810132294584 78.960 > 37 81 Se 0.83333333333333 0.66666666666667 0.99810132294584 78.960 > 37 82 Se 0.16666666666667 0.16666666666667 0.74810132294584 78.960 > 46 83 Se 0.50000000000000 0.16666666666667 0.74810132294584 78.960 > 46 84 Se 0.83333333333333 0.16666666666667 0.74810132294584 78.960 > 46 85 Se 0.16666666666667 0.50000000000000 0.74810132294584 78.960 > 46 86 Se 0.50000000000000 0.50000000000000 0.74810132294584 78.960 > 46 87 Se 0.83333333333333 0.50000000000000 0.74810132294584 78.960 > 46 88 Se 0.16666666666667 0.83333333333333 0.74810132294584 78.960 > 46 89 Se 0.50000000000000 0.83333333333333 0.74810132294584 78.960 > 46 90 Se 0.83333333333333 0.83333333333333 0.74810132294584 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.50189867705416 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.50189867705416 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.50189867705416 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.50189867705416 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.50189867705416 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.50189867705416 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.50189867705416 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.50189867705416 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.50189867705416 78.960 > 55 100 Se 0.00000000000000 0.00000000000000 0.75189867705416 78.960 > 64 101 Se 0.33333333333333 0.00000000000000 0.75189867705416 78.960 > 64 102 Se 0.66666666666667 0.00000000000000 0.75189867705416 78.960 > 64 103 Se 0.00000000000000 0.33333333333333 0.75189867705416 78.960 > 64 104 Se 0.33333333333333 0.33333333333333 0.75189867705416 78.960 > 64 105 Se 0.66666666666667 0.33333333333333 0.75189867705416 78.960 > 64 106 Se 0.00000000000000 0.66666666666667 0.75189867705416 78.960 > 64 107 Se 0.33333333333333 0.66666666666667 0.75189867705416 78.960 > 64 108 Se 0.66666666666667 0.66666666666667 0.75189867705416 78.960 > 64 109 Tb 0.00000000000000 0.16666666666667 0.25000000000000 158.925 > 109 110 Tb 0.33333333333333 0.16666666666667 0.25000000000000 158.925 > 109 111 Tb 0.66666666666667 0.16666666666667 0.25000000000000 158.925 > 109 112 Tb 0.00000000000000 0.50000000000000 0.25000000000000 158.925 > 109 113 Tb 0.33333333333333 0.50000000000000 0.25000000000000 158.925 > 109 114 Tb 0.66666666666667 0.50000000000000 0.25000000000000 158.925 > 109 115 Tb 0.00000000000000 0.83333333333333 0.25000000000000 158.925 > 109 116 Tb 0.33333333333333 0.83333333333333 0.25000000000000 158.925 > 109 117 Tb 0.66666666666667 0.83333333333333 0.25000000000000 158.925 > 109 118 Tb 0.00000000000000 0.00000000000000 0.00000000000000 158.925 > 118 119 Tb 0.33333333333333 0.00000000000000 0.00000000000000 158.925 > 118 120 Tb 0.66666666666667 0.00000000000000 0.00000000000000 158.925 > 118 121 Tb 0.00000000000000 0.33333333333333 0.00000000000000 158.925 > 118 122 Tb 0.33333333333333 0.33333333333333 0.00000000000000 158.925 > 118 123 Tb 0.66666666666667 0.33333333333333 0.00000000000000 158.925 > 118 124 Tb 0.00000000000000 0.66666666666667 0.00000000000000 158.925 > 118 125 Tb 0.33333333333333 0.66666666666667 0.00000000000000 158.925 > 118 126 Tb 0.66666666666667 0.66666666666667 0.00000000000000 158.925 > 118 127 Tb 0.16666666666667 0.00000000000000 0.75000000000000 158.925 > 109 128 Tb 0.50000000000000 0.00000000000000 0.75000000000000 158.925 > 109 129 Tb 0.83333333333333 0.00000000000000 0.75000000000000 158.925 > 109 130 Tb 0.16666666666667 0.33333333333333 0.75000000000000 158.925 > 109 131 Tb 0.50000000000000 0.33333333333333 0.75000000000000 158.925 > 109 132 Tb 0.83333333333333 0.33333333333333 0.75000000000000 158.925 > 109 133 Tb 0.16666666666667 0.66666666666667 0.75000000000000 158.925 > 109 134 Tb 0.50000000000000 0.66666666666667 0.75000000000000 158.925 > 109 135 Tb 0.83333333333333 0.66666666666667 0.75000000000000 158.925 > 109 136 Tb 0.16666666666667 0.16666666666667 0.50000000000000 158.925 > 118 137 Tb 0.50000000000000 0.16666666666667 0.50000000000000 158.925 > 118 138 Tb 0.83333333333333 0.16666666666667 0.50000000000000 158.925 > 118 139 Tb 0.16666666666667 0.50000000000000 0.50000000000000 158.925 > 118 140 Tb 0.50000000000000 0.50000000000000 0.50000000000000 158.925 > 118 141 Tb 0.83333333333333 0.50000000000000 0.50000000000000 158.925 > 118 142 Tb 0.16666666666667 0.83333333333333 0.50000000000000 158.925 > 118 143 Tb 0.50000000000000 0.83333333333333 0.50000000000000 158.925 > 118 144 Tb 0.83333333333333 0.83333333333333 0.50000000000000 158.925 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.8755106 0.0000000 0.0000000 0.0000000 7.8755106 0.0000000 0.0000000 0.0000000 7.2158957 -------------------------- Born effective charges -------------------------- 1 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 2 Li 1.2179155 0.0000000 0.0000000 0.0000000 1.2179155 0.0000000 0.0000000 0.0000000 1.3602312 3 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 4 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 5 Se -1.7708034 0.0000000 0.0000000 0.0000000 -4.0179146 0.0000000 0.0000000 0.0000000 -2.5211970 6 Se -4.0179146 0.0000000 0.0000000 0.0000000 -1.7708034 0.0000000 0.0000000 0.0000000 -2.5211970 7 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 8 Tb 4.5708024 0.0000000 0.0000000 0.0000000 4.5708024 0.0000000 0.0000000 0.0000000 3.6821629 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 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: 0.73, 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: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 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 1.884 ( -0.000 0.000 0.000) 0.000 1.884 ( 0.000 -0.000 0.000) 0.000 1.940 ( 0.000 0.000 -0.000) 0.000 1.940 ( 0.000 -0.000 0.000) 0.000 2.043 ( 0.000 -0.000 0.000) 0.000 2.043 ( -0.000 0.000 -0.000) 0.000 2.849 ( -0.000 -0.000 0.000) 0.000 4.052 ( -0.000 -0.000 -0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.004 ( -0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 -0.000) 0.000 5.273 ( 0.000 -0.000 -0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 -0.000 0.000) 0.000 5.503 ( 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: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 13.577 13.577 0.000) 19.201 0.806 ( 19.626 19.626 0.000) 27.755 1.173 ( 28.176 28.176 0.000) 39.847 2.044 ( 4.210 4.210 0.000) 5.953 2.075 ( 7.681 7.681 0.000) 10.862 2.101 ( 3.554 3.554 0.000) 5.026 2.123 ( 10.356 10.356 0.000) 14.645 2.284 ( 11.263 11.263 0.000) 15.928 2.468 ( 5.095 5.095 0.000) 7.205 2.836 ( -0.526 -0.526 -0.000) 0.744 4.096 ( 2.097 2.097 0.000) 2.966 4.251 ( -1.923 -1.923 -0.000) 2.720 4.311 ( -2.880 -2.880 -0.000) 4.073 4.490 ( 0.338 0.338 0.000) 0.478 4.573 ( -1.538 -1.538 -0.000) 2.175 4.924 ( -2.710 -2.710 -0.000) 3.833 5.132 ( 5.415 5.415 0.000) 7.658 5.188 ( 0.147 0.147 0.000) 0.208 5.369 ( 0.734 0.734 0.000) 1.038 5.378 ( 5.028 5.028 0.000) 7.111 5.614 ( 8.929 8.929 0.000) 12.628 5.650 ( 10.509 10.509 0.000) 14.863 5.689 ( 8.498 8.498 0.000) 12.018 7.934 ( -3.340 -3.340 -0.000) 4.723 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 12.081 12.081 0.000) 17.086 1.494 ( 14.157 14.157 0.000) 20.020 2.155 ( 0.106 0.106 0.000) 0.150 2.163 ( 21.395 21.395 0.000) 30.257 2.176 ( 1.887 1.887 0.000) 2.669 2.510 ( 11.775 11.775 0.000) 16.652 2.559 ( 10.663 10.663 0.000) 15.079 2.740 ( 8.220 8.220 0.000) 11.625 2.808 ( 13.591 13.591 0.000) 19.221 2.831 ( 0.835 0.835 0.000) 1.181 4.194 ( -0.723 -0.723 -0.000) 1.022 4.202 ( -2.236 -2.236 -0.000) 3.162 4.207 ( 3.472 3.472 0.000) 4.910 4.514 ( 0.740 0.740 0.000) 1.047 4.564 ( 1.274 1.274 0.000) 1.802 4.832 ( -1.889 -1.889 -0.000) 2.671 5.228 ( 2.169 2.169 0.000) 3.067 5.311 ( -2.896 -2.896 -0.000) 4.095 5.382 ( 6.912 6.912 0.000) 9.775 5.639 ( 7.794 7.794 0.000) 11.023 6.078 ( 10.192 10.192 0.000) 14.413 6.130 ( 16.843 16.843 0.000) 23.819 6.267 ( 18.890 18.890 0.000) 26.715 7.794 ( -3.509 -3.509 -0.000) 4.963 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 9.265 9.265 0.000) 13.103 1.821 ( 2.391 2.391 0.000) 3.381 2.084 ( -3.310 -3.310 -0.000) 4.680 2.193 ( -1.143 -1.143 -0.000) 1.616 2.799 ( 10.340 10.340 0.000) 14.623 2.905 ( 6.425 6.425 0.000) 9.087 2.946 ( 9.633 9.633 0.000) 13.623 2.963 ( 6.051 6.051 0.000) 8.557 3.094 ( 9.605 9.605 0.000) 13.583 3.263 ( 8.916 8.916 0.000) 12.610 4.152 ( -0.256 -0.256 -0.000) 0.362 4.188 ( 0.198 0.198 0.000) 0.281 4.361 ( 3.992 3.992 0.000) 5.646 4.532 ( 0.081 0.081 0.000) 0.115 4.664 ( 3.581 3.581 0.000) 5.064 4.781 ( -0.566 -0.566 -0.000) 0.801 5.174 ( -3.538 -3.538 -0.000) 5.004 5.315 ( 1.152 1.152 0.000) 1.629 5.664 ( 7.274 7.274 0.000) 10.287 5.943 ( 6.591 6.591 0.000) 9.321 6.459 ( 9.520 9.520 0.000) 13.464 6.854 ( 18.176 18.176 0.000) 25.704 7.009 ( 17.048 17.048 0.000) 24.110 7.633 ( -5.395 -5.395 -0.000) 7.629 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 4.198 4.198 0.000) 5.937 1.818 ( -0.801 -0.801 -0.000) 1.133 1.974 ( -0.493 -0.493 -0.000) 0.697 2.084 ( -3.929 -3.929 -0.000) 5.557 3.034 ( 2.755 2.755 0.000) 3.896 3.058 ( 1.505 1.505 0.000) 2.129 3.201 ( 4.234 4.234 0.000) 5.988 3.218 ( 3.571 3.571 0.000) 5.051 3.414 ( 5.435 5.435 0.000) 7.686 3.483 ( 2.016 2.016 0.000) 2.851 4.168 ( 0.744 0.744 0.000) 1.052 4.190 ( -0.253 -0.253 -0.000) 0.358 4.482 ( 1.885 1.885 0.000) 2.666 4.523 ( -0.502 -0.502 -0.000) 0.710 4.787 ( 0.677 0.677 0.000) 0.958 4.793 ( 1.546 1.546 0.000) 2.187 5.111 ( 1.764 1.764 0.000) 2.494 5.262 ( -3.738 -3.738 -0.000) 5.286 5.931 ( 5.807 5.807 0.000) 8.212 6.070 ( -0.543 -0.543 -0.000) 0.768 6.879 ( 11.784 11.784 0.000) 16.665 7.328 ( -10.101 -10.101 -0.000) 14.286 7.419 ( 8.922 8.922 0.000) 12.617 7.484 ( 5.799 5.799 0.000) 8.201 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 -13.386 -6.193) 14.749 0.970 ( 0.000 -12.646 -15.536) 20.032 1.796 ( 0.000 -32.976 -5.850) 33.491 1.938 ( 0.000 -4.421 2.611) 5.135 2.114 ( 0.000 -6.675 0.018) 6.675 2.165 ( 0.000 -8.396 5.460) 10.015 2.334 ( 0.000 -10.270 -0.603) 10.288 2.431 ( 0.000 -12.537 5.493) 13.688 2.617 ( 0.000 -21.172 -2.165) 21.282 2.869 ( 0.000 -9.918 8.044) 12.770 4.072 ( -0.000 0.961 2.938) 3.092 4.257 ( -0.000 3.180 -2.687) 4.163 4.362 ( -0.000 1.307 -1.947) 2.345 4.558 ( 0.000 -3.278 -3.206) 4.585 4.649 ( -0.000 0.184 -1.804) 1.813 5.016 ( 0.000 -2.007 -0.440) 2.055 5.024 ( 0.000 -0.895 -0.082) 0.899 5.323 ( 0.000 -2.552 0.462) 2.594 5.391 ( -0.000 0.166 2.421) 2.426 5.446 ( 0.000 -8.568 4.196) 9.540 5.524 ( -0.000 0.912 -2.095) 2.285 5.530 ( 0.000 -8.650 0.317) 8.656 6.040 ( 0.000 -22.442 -0.796) 22.456 7.700 ( -0.000 1.851 9.951) 10.122 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 8.769 -8.769 -17.769) 21.669 0.893 ( 17.837 -17.837 -7.309) 26.262 1.266 ( 24.553 -24.553 -8.582) 35.768 1.944 ( 5.636 -5.636 5.971) 9.959 2.049 ( 6.142 -6.142 4.690) 9.871 2.069 ( 7.278 -7.278 0.738) 10.319 2.190 ( 9.858 -9.858 -2.124) 14.102 2.274 ( 9.712 -9.712 -0.165) 13.735 2.331 ( 9.360 -9.360 4.629) 14.023 2.776 ( 0.361 -0.361 5.629) 5.652 4.100 ( -4.166 4.166 2.149) 6.271 4.295 ( -2.883 2.883 -3.244) 5.210 4.383 ( -1.321 1.321 -0.701) 1.995 4.484 ( 0.792 -0.792 -0.073) 1.123 4.717 ( -9.355 9.355 -11.553) 17.565 4.921 ( -2.550 2.550 0.418) 3.630 5.131 ( 5.353 -5.353 0.040) 7.570 5.161 ( 1.278 -1.278 2.235) 2.875 5.361 ( 0.945 -0.945 0.706) 1.511 5.373 ( 4.940 -4.940 0.519) 7.006 5.564 ( 8.507 -8.507 3.457) 12.518 5.621 ( 9.455 -9.455 2.090) 13.534 5.730 ( 9.238 -9.238 -3.073) 13.421 7.701 ( 5.780 -5.780 17.014) 18.875 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 11.607 5.556 -8.040) 15.174 1.344 ( 8.901 23.500 -3.905) 25.431 2.094 ( 5.117 1.522 3.660) 6.473 2.211 ( 4.480 -0.890 1.163) 4.713 2.273 ( 1.550 8.127 -0.104) 8.274 2.378 ( 10.765 3.879 -2.871) 11.797 2.580 ( 6.345 7.468 1.815) 9.967 2.665 ( 6.456 7.511 -0.640) 9.925 3.031 ( 16.446 2.141 -0.150) 16.586 3.126 ( 18.018 -3.997 6.591) 19.598 4.078 ( 1.770 -1.128 4.223) 4.715 4.193 ( -1.765 -1.307 -1.427) 2.620 4.356 ( 0.458 0.739 -3.310) 3.422 4.569 ( 0.960 -0.500 -1.821) 2.119 4.684 ( 7.096 -6.286 0.021) 9.479 4.919 ( 1.795 -6.136 -1.763) 6.631 5.171 ( 1.181 4.259 1.563) 4.688 5.358 ( -0.310 -3.706 -0.156) 3.722 5.407 ( 3.533 1.944 -0.197) 4.038 5.605 ( 6.602 9.491 0.513) 11.573 5.769 ( 1.757 20.764 0.698) 20.850 5.935 ( 5.985 21.007 1.833) 21.919 6.515 ( 19.764 5.087 0.060) 20.408 7.638 ( -6.258 2.719 2.275) 7.192 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 7.840 6.189 -4.003) 10.761 1.886 ( 5.635 8.069 -2.620) 10.184 2.103 ( -1.486 -1.064 3.413) 3.872 2.128 ( -2.280 -3.744 2.291) 4.947 2.526 ( -1.968 11.656 -1.825) 11.960 2.655 ( 1.085 21.660 -0.639) 21.697 2.877 ( 3.610 9.072 -1.112) 9.827 2.911 ( 1.634 7.789 -1.779) 8.155 3.286 ( 3.889 2.443 1.385) 4.797 3.357 ( 10.282 -2.448 4.216) 11.379 4.078 ( 0.524 -0.957 4.663) 4.789 4.151 ( -0.785 -0.166 -0.256) 0.842 4.411 ( 0.707 3.273 -2.618) 4.251 4.583 ( 0.611 -0.333 -1.831) 1.959 4.699 ( 3.165 -1.612 0.975) 3.683 4.863 ( 1.829 -3.392 -3.092) 4.941 5.221 ( -0.284 -2.696 1.195) 2.962 5.254 ( -1.449 -0.537 0.869) 1.773 5.600 ( 2.394 9.505 -0.791) 9.834 5.870 ( 1.665 8.018 0.545) 8.207 6.283 ( 1.920 23.968 -4.919) 24.542 6.537 ( 1.784 28.214 2.777) 28.407 6.986 ( 11.259 10.173 4.201) 15.745 7.572 ( -4.629 1.767 -1.559) 5.194 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 3.309 5.034 -1.033) 6.112 1.882 ( -0.521 -3.801 -0.370) 3.854 1.981 ( -0.276 -3.978 1.861) 4.401 2.083 ( -1.808 -2.050 -0.369) 2.758 2.859 ( -2.164 19.245 -2.118) 19.482 2.999 ( -2.906 7.040 -2.878) 8.142 3.038 ( -1.800 9.158 -0.209) 9.335 3.106 ( -0.687 13.129 -1.375) 13.219 3.273 ( -9.613 3.910 2.799) 10.749 3.389 ( -4.568 -0.212 2.337) 5.135 4.074 ( -0.972 0.989 5.180) 5.363 4.146 ( 0.490 -0.404 1.688) 1.803 4.493 ( -0.564 4.210 -2.823) 5.100 4.568 ( -1.094 -0.486 -2.807) 3.051 4.745 ( -0.158 2.292 1.951) 3.014 4.844 ( 0.562 -0.939 -2.548) 2.773 5.157 ( 1.817 -2.818 0.354) 3.371 5.212 ( -2.309 -0.868 1.073) 2.690 5.824 ( -1.204 10.412 -0.321) 10.486 5.964 ( -5.499 5.306 -1.276) 7.748 6.721 ( -1.961 20.057 -5.877) 20.992 6.916 ( -14.386 17.895 -2.231) 23.068 7.245 ( -2.518 7.289 10.769) 13.246 7.587 ( 2.960 1.280 -2.951) 4.371 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 -2.601 -1.212) 2.869 1.545 ( 0.000 -2.668 -3.804) 4.646 2.038 ( 0.000 -1.510 0.354) 1.551 2.214 ( 0.000 -0.819 2.341) 2.480 2.324 ( 0.000 -2.375 0.261) 2.390 2.567 ( 0.000 -2.795 0.167) 2.800 2.613 ( 0.000 -4.059 0.189) 4.064 2.615 ( 0.000 -2.551 -0.059) 2.551 3.229 ( 0.000 -7.866 3.121) 8.462 3.319 ( 0.000 -5.078 -2.867) 5.832 4.085 ( 0.000 -1.337 0.385) 1.392 4.224 ( -0.000 0.017 -0.129) 0.130 4.405 ( 0.000 -1.896 1.326) 2.314 4.590 ( -0.000 1.229 -1.481) 1.925 4.959 ( 0.000 -5.114 0.442) 5.133 5.059 ( 0.000 -0.412 -0.053) 0.415 5.297 ( 0.000 -7.115 -3.505) 7.932 5.353 ( 0.000 -0.124 0.460) 0.477 5.424 ( 0.000 -2.552 0.856) 2.691 5.465 ( -0.000 0.275 4.550) 4.558 5.498 ( -0.000 1.971 -0.999) 2.210 5.707 ( -0.000 0.897 -0.080) 0.900 6.757 ( 0.000 -6.784 -1.782) 7.015 7.478 ( -0.000 1.192 1.843) 2.195 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 20.394 -7.033 -4.537) 22.045 1.491 ( 7.319 -5.589 -8.775) 12.720 2.012 ( -0.615 -5.467 3.383) 6.459 2.163 ( -3.565 -4.359 2.141) 6.024 2.271 ( 11.850 -2.579 1.058) 12.173 2.422 ( 0.998 -7.526 0.298) 7.597 2.564 ( 9.419 -10.412 -0.890) 14.069 2.650 ( 8.682 -7.715 1.844) 11.760 2.961 ( 0.152 -17.036 5.609) 17.936 3.100 ( -0.268 -17.038 -4.539) 17.634 4.015 ( -2.084 -2.221 1.125) 3.247 4.213 ( -1.974 1.353 0.143) 2.397 4.372 ( 1.263 -1.397 1.659) 2.510 4.611 ( -0.863 0.707 -1.711) 2.043 4.702 ( -6.001 -5.639 -1.577) 8.385 4.965 ( -6.898 -3.676 -1.747) 8.009 5.123 ( 4.021 -0.422 2.100) 4.556 5.362 ( -2.806 -0.203 -0.181) 2.819 5.412 ( 2.214 -3.752 -0.263) 4.364 5.578 ( 7.743 -5.926 1.961) 9.946 5.737 ( 24.951 -6.019 2.026) 25.747 5.892 ( 17.850 -4.875 1.914) 18.602 6.564 ( 5.119 -17.402 -5.330) 18.906 7.545 ( 4.440 0.344 6.326) 7.736 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 6.428 -6.428 -11.181) 14.410 1.659 ( 11.395 -11.395 -6.531) 17.388 2.003 ( 3.715 -3.715 5.496) 7.603 2.062 ( 2.322 -2.322 2.688) 4.244 2.210 ( 16.699 -16.699 -0.016) 23.616 2.566 ( 12.077 -12.077 0.352) 17.083 2.613 ( 9.293 -9.293 5.785) 14.359 2.669 ( 9.218 -9.218 -2.459) 13.266 2.714 ( 11.381 -11.381 -4.373) 16.679 2.759 ( 7.367 -7.367 4.707) 11.433 3.968 ( -0.299 0.299 1.112) 1.190 4.209 ( -2.191 2.191 0.283) 3.112 4.385 ( 1.929 -1.929 0.809) 2.845 4.542 ( 1.076 -1.076 0.261) 1.543 4.649 ( -1.924 1.924 -4.059) 4.886 4.854 ( -0.425 0.425 0.045) 0.602 5.196 ( 1.235 -1.235 0.206) 1.759 5.284 ( -1.411 1.411 0.843) 2.166 5.410 ( 6.502 -6.502 -0.932) 9.242 5.592 ( 7.435 -7.435 2.403) 10.786 5.963 ( 15.929 -15.929 4.503) 22.972 6.075 ( 16.634 -16.634 6.359) 24.368 6.366 ( 13.492 -13.492 -11.953) 22.516 7.607 ( 4.336 -4.336 9.065) 10.944 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -3.057 23.723 1.393) 23.960 1.568 ( -1.959 3.858 3.343) 5.468 2.112 ( -4.503 -1.294 -1.588) 4.947 2.186 ( 1.769 -3.160 -0.706) 3.689 2.306 ( -1.172 8.656 -0.337) 8.742 2.495 ( -1.429 -2.430 -0.778) 2.924 2.718 ( -4.239 8.528 1.024) 9.578 2.755 ( -2.611 8.894 -0.990) 9.322 3.234 ( -8.179 0.376 -3.052) 8.738 3.319 ( -5.175 0.090 2.939) 5.952 4.055 ( -1.227 -2.546 -0.434) 2.859 4.201 ( 0.044 -2.166 0.132) 2.170 4.403 ( -1.336 0.569 -1.009) 1.768 4.590 ( 0.915 0.143 1.241) 1.548 4.804 ( -3.218 -8.818 0.007) 9.387 5.038 ( -2.808 -8.820 1.952) 9.459 5.125 ( 0.228 3.402 -1.924) 3.915 5.360 ( 0.268 -5.525 0.253) 5.538 5.463 ( -1.351 4.627 0.135) 4.822 5.682 ( -3.634 10.056 -1.887) 10.857 5.831 ( -3.133 27.184 1.857) 27.427 5.934 ( 0.214 22.939 -2.409) 23.067 6.813 ( -6.933 5.250 1.956) 8.914 7.514 ( 1.651 3.338 -1.591) 4.049 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -6.032 5.964 8.049) 11.694 1.830 ( -7.504 8.412 4.604) 12.177 2.027 ( 0.169 5.374 -4.736) 7.165 2.092 ( -0.849 -3.074 -2.309) 3.938 2.485 ( -6.496 12.696 -2.102) 14.415 2.667 ( -0.510 20.073 0.902) 20.100 2.768 ( -8.872 10.564 0.359) 13.800 2.824 ( -8.248 8.413 -2.055) 11.960 2.974 ( -15.377 1.692 -3.090) 15.776 3.100 ( -17.123 0.440 3.051) 17.398 3.982 ( -1.493 -0.869 -0.787) 1.898 4.173 ( 1.358 -1.788 0.056) 2.246 4.421 ( -1.589 3.604 -0.757) 4.011 4.588 ( -2.196 -1.248 -0.179) 2.532 4.643 ( -1.499 -0.004 2.687) 3.077 4.875 ( -2.220 -2.527 1.004) 3.510 5.193 ( 0.704 2.419 -1.433) 2.898 5.266 ( 0.770 -4.785 -0.049) 4.847 5.538 ( -5.593 8.688 0.827) 10.366 5.740 ( -7.236 8.146 -2.248) 11.125 6.251 ( -12.814 24.226 -3.581) 27.639 6.307 ( -7.390 23.897 -3.541) 25.263 6.687 ( -16.798 6.748 7.450) 19.576 7.638 ( 1.220 3.953 -4.047) 5.787 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.000 9.994 3.466) 10.578 1.221 ( -0.000 12.315 9.710) 15.683 2.014 ( -0.000 3.127 -1.543) 3.487 2.240 ( -0.000 5.561 0.451) 5.580 2.272 ( -0.000 9.282 0.103) 9.283 2.307 ( -0.000 10.983 -0.649) 11.002 2.519 ( -0.000 7.790 -0.362) 7.798 2.568 ( -0.000 3.740 -1.187) 3.924 3.009 ( -0.000 16.710 0.880) 16.733 3.172 ( -0.000 17.724 -8.765) 19.773 4.090 ( -0.000 1.879 -3.043) 3.577 4.210 ( 0.000 -1.662 1.927) 2.545 4.349 ( -0.000 0.163 3.156) 3.160 4.576 ( -0.000 0.385 1.684) 1.727 4.788 ( -0.000 10.640 -0.019) 10.640 5.043 ( -0.000 0.977 0.049) 0.978 5.082 ( -0.000 4.705 1.798) 5.037 5.379 ( -0.000 2.327 -0.874) 2.486 5.387 ( -0.000 0.382 -1.562) 1.608 5.501 ( 0.000 -1.471 1.893) 2.397 5.556 ( -0.000 3.025 -4.082) 5.081 5.678 ( -0.000 4.797 -0.007) 4.797 6.462 ( -0.000 19.195 0.364) 19.198 7.606 ( 0.000 -6.264 -2.948) 6.923 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 9.772 8.283 3.278) 13.223 1.485 ( 18.047 5.502 2.773) 19.070 2.164 ( 0.587 1.899 -2.683) 3.339 2.237 ( -4.953 -2.240 -3.741) 6.599 2.286 ( 9.044 0.539 1.943) 9.266 2.457 ( -1.147 -0.203 3.667) 3.847 2.699 ( 8.274 4.326 0.260) 9.341 2.755 ( 7.804 1.955 1.053) 8.114 3.244 ( 1.737 4.337 -0.015) 4.672 3.416 ( -2.986 9.405 -7.999) 12.702 4.107 ( -1.533 0.789 -3.078) 3.528 4.164 ( -1.295 -1.078 3.101) 3.529 4.369 ( 1.035 0.479 1.618) 1.979 4.586 ( -0.094 0.860 0.861) 1.221 4.806 ( -9.184 3.928 -0.374) 9.996 4.965 ( -7.095 2.534 3.064) 8.133 5.180 ( 2.700 -0.553 -1.876) 3.334 5.353 ( -5.597 0.085 0.295) 5.605 5.452 ( 4.943 1.188 0.583) 5.117 5.713 ( 7.931 0.896 -0.896) 8.032 5.786 ( 24.446 3.224 1.756) 24.721 5.980 ( 25.950 -1.964 -1.535) 26.069 6.821 ( 6.160 10.596 -1.983) 12.416 7.520 ( 2.667 -4.935 0.678) 5.650 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 5.296 4.046 0.106) 6.665 1.946 ( 5.401 0.322 2.295) 5.877 2.047 ( 2.848 -4.916 -3.388) 6.615 2.082 ( -5.915 -1.205 -1.386) 6.193 2.474 ( 12.735 -2.847 3.942) 13.632 2.674 ( 21.876 0.724 0.090) 21.888 2.884 ( 7.523 -4.038 1.574) 8.682 2.893 ( 9.016 -2.346 1.537) 9.443 3.222 ( 1.971 -10.259 -0.406) 10.454 3.414 ( -2.185 -4.742 -4.563) 6.934 4.066 ( -0.337 -1.658 -4.312) 4.632 4.150 ( -0.212 0.604 0.723) 0.966 4.411 ( 3.530 -0.520 1.333) 3.809 4.585 ( -1.030 -0.722 2.638) 2.923 4.725 ( -1.224 -0.228 -2.269) 2.588 4.885 ( -3.476 -0.103 3.032) 4.614 5.201 ( 1.948 -1.980 -1.464) 3.140 5.245 ( -5.662 1.210 -0.028) 5.790 5.613 ( 10.243 -1.171 0.408) 10.317 5.829 ( 8.086 -5.419 0.945) 9.779 6.299 ( 22.566 -1.403 4.343) 23.023 6.442 ( 28.382 -10.409 0.612) 30.236 7.077 ( 9.385 -1.940 -8.591) 12.870 7.530 ( 4.069 -0.323 4.121) 5.800 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 3.114 -3.114 -4.028) 5.968 1.871 ( -0.875 0.875 0.616) 1.382 2.001 ( -1.973 1.973 0.205) 2.798 2.062 ( 0.926 -0.926 1.458) 1.960 2.771 ( 11.668 -11.668 1.746) 16.593 2.848 ( 9.883 -9.883 4.562) 14.702 2.959 ( 8.102 -8.102 -1.277) 11.528 3.004 ( 7.500 -7.500 2.914) 11.000 3.111 ( 8.492 -8.492 -4.601) 12.861 3.194 ( 8.629 -8.629 -0.475) 12.213 4.048 ( 1.376 -1.376 -5.267) 5.615 4.158 ( -0.519 0.519 -0.739) 1.042 4.465 ( 2.623 -2.623 1.553) 4.022 4.541 ( 0.907 -0.907 3.033) 3.293 4.729 ( 1.288 -1.288 -2.657) 3.221 4.839 ( 0.426 -0.426 2.325) 2.401 5.189 ( -2.148 2.148 -0.726) 3.124 5.205 ( -0.556 0.556 0.189) 0.809 5.737 ( 7.750 -7.750 -1.243) 11.030 5.830 ( 7.158 -7.158 2.975) 10.551 6.549 ( 17.130 -17.130 3.783) 24.519 6.592 ( 16.004 -16.004 5.830) 23.372 7.131 ( 8.346 -8.346 -14.223) 18.482 7.597 ( 2.470 -2.470 5.835) 6.800 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -11.872 6.905 12.787) 18.765 1.147 ( -10.768 24.499 5.814) 27.385 1.852 ( -25.829 8.031 2.790) 27.193 2.063 ( -7.785 6.019 -3.790) 10.545 2.145 ( -6.631 0.156 -1.761) 6.863 2.211 ( -4.821 11.855 0.602) 12.812 2.419 ( -10.583 7.996 -0.966) 13.299 2.514 ( -10.503 7.464 -3.181) 13.272 2.637 ( -21.454 2.331 0.640) 21.590 2.840 ( -8.147 -2.276 -5.564) 10.125 4.055 ( 0.111 -1.238 -4.030) 4.218 4.237 ( 2.722 -1.758 1.964) 3.789 4.360 ( 0.816 -0.231 2.743) 2.871 4.531 ( -3.374 -1.535 1.749) 4.099 4.607 ( 1.128 -2.833 2.874) 4.190 4.900 ( -0.054 -4.789 0.574) 4.824 5.147 ( -0.973 5.678 -1.202) 5.885 5.303 ( -6.805 -0.821 -0.160) 6.856 5.363 ( -0.067 -1.789 -0.267) 1.810 5.485 ( -5.702 6.079 -0.491) 8.349 5.692 ( -5.688 18.609 -3.502) 19.771 5.789 ( -7.686 16.420 -0.581) 18.139 6.083 ( -22.669 4.043 1.098) 23.053 7.732 ( 2.399 2.328 -8.069) 8.734 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -0.000 18.698 0.000) 18.698 0.387 ( -0.000 19.518 0.000) 19.518 0.933 ( -0.000 45.210 0.000) 45.210 1.913 ( -0.000 2.573 0.000) 2.573 1.989 ( -0.000 4.687 0.000) 4.687 2.056 ( -0.000 11.745 0.000) 11.745 2.128 ( -0.000 8.194 0.000) 8.194 2.137 ( -0.000 13.233 0.000) 13.233 2.426 ( -0.000 5.641 0.000) 5.641 2.867 ( -0.000 2.272 0.000) 2.272 4.076 ( -0.000 2.393 0.000) 2.393 4.272 ( 0.000 -2.577 -0.000) 2.577 4.342 ( 0.000 -3.480 -0.000) 3.480 4.492 ( -0.000 0.863 0.000) 0.863 4.604 ( 0.000 -0.646 -0.000) 0.646 5.000 ( 0.000 -0.323 -0.000) 0.323 5.009 ( -0.000 0.502 0.000) 0.502 5.288 ( -0.000 1.417 0.000) 1.417 5.289 ( -0.000 9.823 0.000) 9.823 5.381 ( -0.000 7.953 0.000) 7.953 5.437 ( 0.000 -0.196 -0.000) 0.196 5.500 ( 0.000 -0.356 -0.000) 0.356 5.648 ( -0.000 14.907 0.000) 14.907 7.959 ( 0.000 -5.143 -0.000) 5.143 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 8.175 16.045 0.000) 18.007 1.083 ( 26.450 11.960 0.000) 29.028 1.815 ( 10.044 29.370 0.000) 31.040 2.130 ( 9.891 3.118 0.000) 10.371 2.144 ( 2.578 6.447 0.000) 6.944 2.205 ( 4.403 5.323 0.000) 6.908 2.423 ( 6.707 12.993 0.000) 14.622 2.582 ( 5.144 4.189 0.000) 6.634 2.620 ( 5.764 22.230 0.000) 22.965 2.911 ( -5.642 9.871 0.000) 11.370 4.153 ( 1.674 2.625 0.000) 3.113 4.214 ( -0.887 -0.537 -0.000) 1.037 4.246 ( -1.963 -3.230 -0.000) 3.780 4.509 ( -0.357 1.376 0.000) 1.422 4.588 ( -3.431 3.321 0.000) 4.775 4.893 ( -4.589 -0.562 -0.000) 4.623 5.159 ( 6.140 1.081 0.000) 6.235 5.306 ( -1.770 6.561 0.000) 6.796 5.366 ( -1.881 -0.268 -0.000) 1.900 5.489 ( 6.669 5.569 0.000) 8.688 5.736 ( 17.534 3.278 0.000) 17.838 5.791 ( 17.251 9.362 0.000) 19.628 6.080 ( 4.376 23.287 0.000) 23.695 7.824 ( 0.052 -7.469 -0.000) 7.469 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 8.843 11.934 0.000) 14.853 1.709 ( 12.025 8.937 0.000) 14.983 2.163 ( -4.655 0.384 -0.000) 4.671 2.175 ( 3.096 -0.709 0.000) 3.176 2.494 ( 13.873 7.103 0.000) 15.585 2.607 ( 20.522 2.848 0.000) 20.718 2.780 ( 9.183 2.953 0.000) 9.646 2.788 ( 7.677 8.217 0.000) 11.245 3.095 ( -4.722 18.786 0.000) 19.370 3.117 ( 5.622 14.908 0.000) 15.933 4.166 ( -1.115 -1.396 -0.000) 1.787 4.172 ( 1.493 -1.278 -0.000) 1.965 4.299 ( 1.867 5.143 0.000) 5.471 4.530 ( 0.066 0.686 0.000) 0.689 4.628 ( -0.403 4.649 0.000) 4.667 4.813 ( -2.768 -0.098 -0.000) 2.770 5.258 ( -4.839 -2.267 -0.000) 5.343 5.267 ( 3.300 1.449 0.000) 3.604 5.511 ( 7.554 5.554 0.000) 9.376 5.788 ( 8.560 6.881 0.000) 10.983 6.180 ( 19.294 2.776 0.000) 19.493 6.429 ( 23.885 12.434 0.000) 26.928 6.701 ( 12.537 21.279 0.000) 24.697 7.685 ( -0.089 -7.127 -0.000) 7.128 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 6.803 7.629 0.000) 10.222 1.856 ( -2.778 1.479 -0.000) 3.147 2.032 ( -5.002 -1.899 -0.000) 5.350 2.147 ( -2.037 -3.248 -0.000) 3.834 2.868 ( 17.283 -0.608 0.000) 17.294 2.980 ( 7.628 1.778 0.000) 7.833 3.024 ( 9.183 2.125 0.000) 9.426 3.060 ( 12.087 2.578 0.000) 12.359 3.361 ( -0.607 10.641 0.000) 10.658 3.393 ( 5.261 2.094 0.000) 5.662 4.152 ( 0.692 0.148 0.000) 0.708 4.183 ( 1.082 -0.595 0.000) 1.235 4.430 ( 3.019 2.554 0.000) 3.955 4.530 ( -0.320 -0.346 -0.000) 0.471 4.740 ( 2.902 3.229 0.000) 4.342 4.787 ( -0.801 0.910 0.000) 1.213 5.133 ( -3.623 -0.196 -0.000) 3.628 5.300 ( 0.008 -2.685 -0.000) 2.685 5.779 ( 9.247 4.111 0.000) 10.120 6.017 ( 5.586 0.224 0.000) 5.590 6.601 ( 16.345 5.430 0.000) 17.223 7.075 ( 21.916 1.279 0.000) 21.953 7.298 ( 12.240 11.083 0.000) 16.512 7.514 ( -4.905 -4.054 -0.000) 6.364 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -2.219 -0.135 -0.000) 2.223 1.816 ( 0.135 2.219 0.000) 2.223 2.010 ( -3.022 -2.464 -0.000) 3.899 2.010 ( 2.464 3.022 0.000) 3.899 3.039 ( 2.079 -3.659 -0.000) 4.208 3.039 ( 3.659 -2.079 0.000) 4.208 3.210 ( 2.223 -5.401 -0.000) 5.840 3.210 ( 5.401 -2.223 0.000) 5.840 3.448 ( 3.727 -3.728 0.000) 5.272 3.448 ( 3.728 -3.727 0.000) 5.272 4.177 ( 0.063 -0.798 0.000) 0.801 4.177 ( 0.798 -0.063 0.000) 0.801 4.504 ( -0.416 -1.365 -0.000) 1.427 4.504 ( 1.365 0.416 0.000) 1.427 4.800 ( 0.035 -0.067 -0.000) 0.075 4.800 ( 0.067 -0.035 0.000) 0.075 5.177 ( -3.694 -3.590 -0.000) 5.151 5.177 ( 3.590 3.694 0.000) 5.151 5.995 ( -0.299 -6.726 -0.000) 6.733 5.995 ( 6.726 0.299 0.000) 6.733 7.030 ( -1.858 -17.789 -0.000) 17.886 7.030 ( 17.789 1.858 0.000) 17.886 7.523 ( 0.410 -0.509 0.000) 0.654 7.523 ( 0.509 -0.410 0.000) 0.654 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 -12.882 -10.995) 16.936 0.738 ( 0.000 -11.915 -20.251) 23.496 1.062 ( 0.000 -37.323 -12.525) 39.369 1.848 ( 0.000 -4.299 4.201) 6.011 1.969 ( 0.000 -12.132 7.690) 14.364 2.002 ( 0.000 -4.143 0.572) 4.183 2.115 ( 0.000 -13.876 1.969) 14.015 2.152 ( 0.000 -7.196 -2.312) 7.558 2.251 ( 0.000 -15.803 2.031) 15.933 2.778 ( 0.000 -1.270 6.781) 6.899 4.159 ( -0.000 7.420 2.900) 7.967 4.329 ( -0.000 3.607 -4.054) 5.426 4.397 ( -0.000 2.064 0.162) 2.070 4.487 ( 0.000 -2.344 -0.053) 2.345 4.845 ( -0.000 21.667 -12.986) 25.260 4.999 ( -0.000 0.176 -0.481) 0.512 5.010 ( 0.000 -0.492 -0.105) 0.504 5.249 ( 0.000 -9.097 3.045) 9.593 5.283 ( 0.000 -1.387 0.392) 1.442 5.370 ( 0.000 -7.645 0.925) 7.701 5.393 ( -0.000 0.046 2.738) 2.738 5.537 ( -0.000 0.435 -2.220) 2.263 5.647 ( 0.000 -15.176 -0.404) 15.181 7.594 ( 0.000 -16.062 21.831) 27.103 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 9.969 7.720 -7.100) 14.470 1.743 ( 8.559 11.222 -2.977) 14.424 2.124 ( -0.628 1.671 3.614) 4.031 2.144 ( 0.497 -1.963 2.144) 2.949 2.500 ( 7.282 13.073 -0.296) 14.967 2.632 ( 1.415 20.338 -1.890) 20.475 2.767 ( 6.488 10.296 0.224) 12.172 2.823 ( 6.865 8.099 -1.642) 10.743 3.050 ( 17.989 -2.859 3.436) 18.537 3.092 ( 15.258 3.876 1.628) 15.826 4.058 ( 1.174 -0.575 5.527) 5.679 4.173 ( -1.314 -0.638 0.180) 1.472 4.385 ( 1.603 2.396 -4.182) 5.079 4.563 ( 1.535 -0.130 -1.953) 2.488 4.619 ( 3.966 -0.235 0.212) 3.979 4.834 ( 0.728 -2.691 -1.848) 3.344 5.236 ( -0.373 1.100 1.853) 2.187 5.267 ( -0.633 -3.027 0.049) 3.093 5.520 ( 5.645 7.957 -0.751) 9.785 5.777 ( 6.887 8.389 1.077) 10.908 6.233 ( 3.665 22.603 -3.926) 23.232 6.386 ( 12.083 23.185 3.579) 26.389 6.658 ( 21.137 9.844 2.711) 23.474 7.684 ( -5.437 1.126 0.570) 5.582 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 6.513 6.493 -3.588) 9.872 1.869 ( 1.428 -3.208 -0.984) 3.647 2.011 ( -2.439 -4.591 1.791) 5.499 2.128 ( -2.417 -1.833 1.486) 3.378 2.884 ( -0.165 18.037 -1.364) 18.089 2.995 ( 2.242 9.591 -1.715) 9.998 3.042 ( 1.838 8.001 -1.001) 8.270 3.092 ( 2.240 11.923 -1.734) 12.255 3.328 ( 9.979 0.463 2.404) 10.275 3.346 ( 3.011 3.217 3.103) 5.389 4.076 ( 0.668 0.666 5.003) 5.091 4.148 ( -0.648 -0.365 2.162) 2.286 4.489 ( 1.114 4.145 -3.915) 5.809 4.575 ( 0.230 -0.284 -2.371) 2.399 4.722 ( 2.765 3.088 1.270) 4.335 4.820 ( 1.396 -1.205 -2.734) 3.298 5.134 ( -0.230 -3.647 -0.148) 3.657 5.270 ( -2.445 -0.162 2.445) 3.462 5.796 ( 3.926 9.519 -1.290) 10.378 6.013 ( 1.002 5.822 0.458) 5.925 6.687 ( 4.464 16.695 -7.420) 18.807 7.037 ( 4.109 21.717 3.725) 22.414 7.199 ( 8.515 10.335 6.807) 15.022 7.562 ( -3.080 -3.142 -2.922) 5.282 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.693 -0.693 -1.020) 1.415 1.847 ( 1.208 -1.208 -2.274) 2.843 1.958 ( -1.279 1.279 3.159) 3.640 2.029 ( 1.768 -1.768 -0.371) 2.528 3.062 ( -3.381 3.381 -2.749) 5.516 3.083 ( -2.210 2.210 -3.195) 4.469 3.221 ( -4.544 4.544 0.167) 6.429 3.247 ( -3.589 3.589 -2.790) 5.792 3.374 ( -4.449 4.449 5.309) 8.232 3.422 ( -2.411 2.411 2.077) 3.992 4.097 ( -1.065 1.065 4.929) 5.154 4.132 ( 0.775 -0.775 3.140) 3.325 4.553 ( -1.411 1.411 -3.693) 4.197 4.567 ( -0.379 0.379 -3.176) 3.220 4.783 ( -1.300 1.300 0.704) 1.968 4.833 ( 0.928 -0.928 -1.793) 2.222 5.147 ( -0.209 0.209 1.865) 1.888 5.176 ( 0.856 -0.856 0.436) 1.288 5.987 ( -4.224 4.224 0.029) 5.973 6.029 ( -2.275 2.275 -1.951) 3.763 7.078 ( -7.319 7.319 -4.303) 11.209 7.085 ( -7.868 7.868 -4.550) 12.021 7.372 ( -5.063 5.063 8.808) 11.352 7.567 ( 3.621 -3.621 0.262) 5.128 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 -7.054 -3.808) 8.016 1.452 ( 0.000 -6.308 -10.266) 12.049 1.982 ( 0.000 -4.069 1.098) 4.214 2.168 ( 0.000 -4.402 5.193) 6.808 2.235 ( 0.000 -6.446 1.066) 6.533 2.411 ( 0.000 -14.974 -5.297) 15.884 2.494 ( 0.000 -6.762 5.569) 8.760 2.519 ( 0.000 -6.929 -0.535) 6.949 2.960 ( 0.000 -17.264 6.395) 18.410 3.104 ( 0.000 -16.800 -4.847) 17.485 4.041 ( 0.000 -2.555 1.203) 2.824 4.235 ( -0.000 1.322 0.271) 1.349 4.363 ( 0.000 -1.680 2.091) 2.682 4.621 ( -0.000 1.648 -2.162) 2.719 4.801 ( 0.000 -9.080 -1.011) 9.136 5.045 ( 0.000 -0.915 -0.141) 0.925 5.129 ( 0.000 -7.743 -2.125) 8.030 5.347 ( 0.000 -0.652 1.350) 1.499 5.367 ( 0.000 -2.739 0.846) 2.867 5.445 ( 0.000 -2.673 5.110) 5.767 5.537 ( -0.000 1.701 -1.330) 2.159 5.673 ( 0.000 -5.364 0.459) 5.384 6.510 ( 0.000 -17.614 -4.506) 18.181 7.496 ( 0.000 -0.409 7.145) 7.157 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 20.713 -7.916 -7.418) 23.382 1.362 ( 7.280 -7.491 -12.648) 16.404 1.882 ( 3.137 -10.471 1.145) 10.990 1.997 ( 2.584 -15.814 1.516) 16.095 2.096 ( 0.558 -12.080 2.239) 12.299 2.227 ( 17.469 -7.075 -1.182) 18.884 2.379 ( 8.058 -9.129 2.312) 12.394 2.474 ( 8.646 -9.640 1.112) 12.997 2.682 ( 0.046 -16.993 1.316) 17.043 2.691 ( 1.219 -14.762 2.447) 15.013 3.992 ( -1.701 0.180 1.951) 2.595 4.254 ( -2.069 2.610 1.137) 3.520 4.354 ( 0.923 -0.341 1.529) 1.818 4.562 ( -2.801 -3.774 -0.795) 4.767 4.704 ( -2.786 5.938 -4.625) 8.025 4.912 ( -5.841 -1.709 -0.136) 6.087 5.115 ( 6.140 -0.138 0.967) 6.217 5.306 ( 0.080 -7.231 -0.488) 7.248 5.353 ( -0.719 -0.802 0.668) 1.268 5.462 ( 4.182 -5.820 1.663) 7.357 5.610 ( 18.753 -6.231 3.314) 20.037 5.756 ( 13.401 -8.309 2.195) 15.920 6.171 ( 6.831 -20.990 -7.399) 23.281 7.491 ( 6.257 -6.479 13.513) 16.240 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -2.652 5.788 3.190) 7.121 1.962 ( -5.138 8.699 3.918) 10.836 2.018 ( 0.191 -0.121 -3.849) 3.856 2.081 ( 1.983 -4.719 -1.415) 5.311 2.538 ( -0.710 10.725 -1.232) 10.819 2.671 ( -0.018 21.747 0.508) 21.753 2.894 ( -3.485 8.831 0.292) 9.498 2.930 ( -2.529 8.447 -0.638) 8.841 3.243 ( -8.771 0.642 -2.512) 9.146 3.324 ( -5.173 0.399 2.504) 5.761 4.011 ( -0.987 -1.369 -0.343) 1.722 4.157 ( 0.374 -2.032 0.113) 2.069 4.447 ( -0.914 3.878 -0.529) 4.020 4.598 ( 0.320 0.438 0.628) 0.830 4.694 ( -2.125 -2.176 0.381) 3.065 4.921 ( -1.686 -3.696 0.865) 4.154 5.187 ( -0.218 1.884 -0.864) 2.084 5.245 ( 1.141 -5.184 -0.077) 5.309 5.615 ( -2.005 10.004 0.325) 10.208 5.852 ( -3.397 8.041 -1.043) 8.791 6.380 ( -1.761 27.151 0.940) 27.224 6.454 ( -5.579 26.790 -2.939) 27.522 6.944 ( -7.679 7.517 1.954) 10.922 7.585 ( 2.703 3.094 -0.759) 4.178 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -5.946 5.946 6.347) 10.535 1.868 ( -0.356 0.356 0.990) 1.111 2.028 ( 2.930 -2.930 -1.882) 4.550 2.103 ( -0.516 0.516 -2.498) 2.602 2.818 ( -12.856 12.856 -1.101) 18.215 2.936 ( -7.109 7.109 -0.748) 10.081 2.941 ( -8.776 8.776 -3.060) 12.783 3.002 ( -6.874 6.874 4.244) 10.608 3.096 ( -7.779 7.779 -4.890) 12.039 3.149 ( -9.337 9.337 3.829) 13.749 3.985 ( -0.957 0.957 -0.442) 1.424 4.144 ( 1.308 -1.308 0.106) 1.853 4.497 ( -3.456 3.456 -0.342) 4.900 4.582 ( -0.719 0.719 -0.612) 1.187 4.670 ( -2.063 2.063 2.260) 3.690 4.854 ( -0.276 0.276 1.271) 1.330 5.177 ( 2.981 -2.981 0.350) 4.231 5.229 ( -0.118 0.118 -2.232) 2.238 5.710 ( -7.836 7.836 1.351) 11.164 5.891 ( -6.928 6.928 -2.401) 10.088 6.661 ( -17.785 17.785 -5.329) 25.710 6.754 ( -16.027 16.027 -8.386) 24.168 6.821 ( -9.532 9.532 12.829) 18.610 7.670 ( 1.097 -1.097 -0.997) 1.845 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -0.000 5.067 1.541) 5.296 1.440 ( -0.000 9.569 4.944) 10.771 2.054 ( -0.000 0.776 -0.904) 1.191 2.291 ( 0.000 -2.546 -4.110) 4.835 2.316 ( -0.000 1.874 0.775) 2.028 2.476 ( -0.000 2.778 4.798) 5.544 2.624 ( -0.000 2.719 -0.655) 2.797 2.635 ( -0.000 2.817 0.540) 2.869 3.225 ( -0.000 4.509 0.465) 4.533 3.449 ( -0.000 8.627 -10.173) 13.338 4.123 ( -0.000 1.085 -1.586) 1.921 4.184 ( 0.000 -1.174 3.862) 4.037 4.361 ( -0.000 0.518 1.555) 1.639 4.588 ( -0.000 0.824 0.583) 1.010 4.966 ( -0.000 5.231 -0.142) 5.233 5.058 ( -0.000 0.509 -0.001) 0.509 5.191 ( -0.000 5.609 4.208) 7.012 5.372 ( 0.000 -0.813 -1.263) 1.502 5.433 ( -0.000 0.879 0.169) 0.895 5.475 ( -0.000 0.024 0.928) 0.928 5.580 ( 0.000 -0.941 -4.548) 4.644 5.696 ( 0.000 -1.767 0.954) 2.008 6.758 ( -0.000 10.083 -1.291) 10.165 7.491 ( 0.000 -4.929 0.373) 4.943 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 24.789 -0.263 -0.185) 24.791 1.605 ( 2.412 4.989 -0.132) 5.543 2.114 ( -1.744 -6.405 -1.932) 6.914 2.204 ( -4.737 -1.274 -2.010) 5.302 2.273 ( 11.119 -1.835 2.179) 11.478 2.425 ( -0.974 -2.702 5.061) 5.819 2.719 ( 8.106 -2.427 0.603) 8.483 2.735 ( 7.217 -3.888 0.699) 8.227 3.188 ( 1.363 -10.059 0.648) 10.172 3.463 ( -2.295 -4.771 -8.118) 9.692 4.086 ( -1.426 -2.768 -1.889) 3.642 4.161 ( -0.911 0.555 3.631) 3.785 4.365 ( 1.137 -0.784 -0.099) 1.384 4.601 ( -0.503 0.260 2.006) 2.084 4.820 ( -8.300 -2.056 -1.610) 8.701 4.997 ( -7.993 0.157 3.195) 8.610 5.147 ( 2.412 -2.395 -1.830) 3.860 5.362 ( -5.451 0.603 -0.005) 5.484 5.454 ( 5.204 -0.978 0.723) 5.344 5.645 ( 11.136 -5.304 1.115) 12.385 5.855 ( 25.891 -4.262 -0.426) 26.243 5.888 ( 19.998 -1.387 1.656) 20.114 6.908 ( 6.823 -2.070 -5.892) 9.249 7.449 ( 3.565 -2.911 3.998) 6.096 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 4.908 -1.156 -5.345) 7.348 1.912 ( -2.955 -3.912 0.137) 4.904 1.954 ( 14.451 -3.121 -1.270) 14.838 2.053 ( -3.246 -2.083 1.158) 4.027 2.409 ( 14.598 -4.583 4.389) 15.918 2.664 ( 17.753 -4.635 1.161) 18.385 2.755 ( 9.786 -7.290 1.920) 12.353 2.785 ( 10.372 -8.877 0.099) 13.652 2.933 ( 4.370 -15.427 0.626) 16.047 3.181 ( -2.015 -18.033 -3.260) 18.436 4.027 ( 0.569 -1.934 -4.258) 4.711 4.165 ( -0.316 0.775 1.018) 1.318 4.398 ( 3.463 -0.762 0.419) 3.571 4.547 ( -1.347 -2.803 3.253) 4.501 4.714 ( -0.512 -0.357 -3.154) 3.215 4.856 ( -2.582 -2.277 2.320) 4.151 5.188 ( 2.119 0.866 -0.639) 2.377 5.266 ( -4.948 0.500 -0.061) 4.973 5.555 ( 9.404 -4.708 -0.630) 10.535 5.686 ( 7.697 -8.245 2.294) 11.510 6.168 ( 21.004 -13.291 2.797) 25.012 6.210 ( 21.591 -10.736 4.361) 24.504 6.940 ( 10.510 -11.090 -13.649) 20.487 7.498 ( 6.870 -4.082 8.634) 11.765 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -9.744 9.744 10.298) 17.203 1.540 ( -13.396 13.396 4.034) 19.369 2.120 ( -3.534 3.534 -2.316) 5.509 2.120 ( -2.681 2.681 -4.593) 5.956 2.191 ( -17.125 17.125 1.457) 24.263 2.545 ( -12.796 12.796 2.600) 18.282 2.593 ( -9.944 9.944 2.700) 14.320 2.692 ( -9.127 9.127 -2.802) 13.208 2.738 ( -9.718 9.718 -4.508) 14.464 2.837 ( -5.194 5.194 -1.482) 7.494 4.042 ( -0.153 0.153 -5.604) 5.608 4.202 ( 1.619 -1.619 0.591) 2.364 4.361 ( -0.630 0.630 4.344) 4.434 4.529 ( -1.286 1.286 1.089) 2.120 4.576 ( -0.166 0.166 1.788) 1.803 4.841 ( 1.503 -1.503 0.755) 2.255 5.215 ( -1.924 1.924 -1.062) 2.921 5.302 ( 2.289 -2.289 -0.706) 3.313 5.391 ( -6.636 6.636 0.738) 9.414 5.629 ( -7.661 7.661 -1.006) 10.881 6.060 ( -15.826 15.826 -3.437) 22.643 6.169 ( -12.106 12.106 5.655) 18.030 6.207 ( -18.292 18.292 -5.038) 26.354 7.751 ( 1.047 -1.047 -4.117) 4.375 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.000 15.663 0.000) 15.663 0.761 ( -0.000 18.275 0.000) 18.275 1.730 ( -0.000 34.170 0.000) 34.170 1.973 ( -0.000 3.299 0.000) 3.299 2.107 ( -0.000 6.724 0.000) 6.724 2.228 ( -0.000 7.951 0.000) 7.951 2.329 ( -0.000 11.056 0.000) 11.056 2.537 ( -0.000 3.985 0.000) 3.985 2.566 ( -0.000 24.709 0.000) 24.709 2.984 ( -0.000 11.045 0.000) 11.045 4.137 ( -0.000 2.586 0.000) 2.586 4.225 ( 0.000 -0.830 -0.000) 0.830 4.267 ( 0.000 -3.629 -0.000) 3.629 4.517 ( -0.000 1.491 0.000) 1.491 4.644 ( -0.000 5.088 0.000) 5.088 5.009 ( -0.000 1.385 0.000) 1.385 5.023 ( -0.000 0.911 0.000) 0.911 5.328 ( -0.000 2.597 0.000) 2.597 5.430 ( 0.000 -0.469 -0.000) 0.469 5.489 ( 0.000 -0.757 -0.000) 0.757 5.507 ( -0.000 11.071 0.000) 11.071 5.521 ( -0.000 5.877 0.000) 5.877 6.037 ( -0.000 22.400 0.000) 22.400 7.818 ( 0.000 -8.757 -0.000) 8.757 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 5.307 14.512 0.000) 15.452 1.301 ( 24.967 9.876 0.000) 26.849 2.150 ( -1.936 6.277 0.000) 6.569 2.199 ( 12.678 3.444 0.000) 13.137 2.288 ( -2.066 2.668 0.000) 3.374 2.339 ( 5.030 9.735 0.000) 10.958 2.626 ( 5.769 2.246 0.000) 6.191 2.631 ( 7.860 8.067 0.000) 11.263 3.032 ( 3.022 17.218 0.000) 17.482 3.218 ( -6.643 18.722 0.000) 19.866 4.138 ( 1.602 -2.286 -0.000) 2.791 4.192 ( -1.283 -2.305 -0.000) 2.638 4.287 ( -0.255 5.587 0.000) 5.593 4.534 ( -0.527 0.986 0.000) 1.118 4.695 ( -6.325 6.933 0.000) 9.384 4.898 ( -6.160 1.030 -0.000) 6.245 5.186 ( 5.246 1.385 0.000) 5.426 5.356 ( -4.752 -0.617 -0.000) 4.792 5.404 ( 2.152 3.391 0.000) 4.016 5.609 ( 10.475 6.726 0.000) 12.448 5.774 ( 17.730 0.216 0.000) 17.732 5.958 ( 22.371 6.339 0.000) 23.252 6.523 ( 5.917 20.476 0.000) 21.314 7.659 ( 1.948 -8.654 -0.000) 8.871 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 6.533 9.725 0.000) 11.716 1.856 ( 8.238 5.752 0.000) 10.047 2.146 ( 0.925 -2.226 -0.000) 2.410 2.157 ( -7.337 -1.232 -0.000) 7.440 2.497 ( 13.438 -3.564 0.000) 13.902 2.648 ( 21.901 1.531 0.000) 21.955 2.862 ( 8.236 3.254 0.000) 8.855 2.884 ( 7.556 1.711 0.000) 7.747 3.307 ( 3.558 3.349 0.000) 4.886 3.415 ( -4.717 11.097 0.000) 12.058 4.146 ( 0.793 -0.849 0.000) 1.162 4.146 ( 1.694 -1.061 0.000) 1.998 4.384 ( 1.234 3.019 0.000) 3.262 4.537 ( -0.352 -0.029 -0.000) 0.353 4.718 ( -1.454 3.740 0.000) 4.013 4.825 ( -3.354 1.125 -0.000) 3.538 5.231 ( -5.829 -0.301 -0.000) 5.837 5.269 ( 2.848 -1.459 0.000) 3.200 5.590 ( 9.210 2.409 0.000) 9.519 5.876 ( 8.002 0.987 0.000) 8.063 6.224 ( 21.996 2.143 0.000) 22.100 6.566 ( 28.812 0.112 0.000) 28.812 7.047 ( 12.077 13.236 0.000) 17.918 7.547 ( 0.919 -5.939 -0.000) 6.010 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 4.340 5.059 0.000) 6.666 1.876 ( -3.963 0.243 -0.000) 3.970 2.012 ( -3.206 -0.077 -0.000) 3.207 2.075 ( -2.629 -3.673 -0.000) 4.517 2.834 ( 19.307 -2.501 0.000) 19.468 2.964 ( 5.902 -3.933 0.000) 7.092 3.034 ( 8.610 -1.298 0.000) 8.707 3.078 ( 13.181 -0.608 0.000) 13.195 3.314 ( 6.412 -9.241 -0.000) 11.248 3.421 ( -0.976 -5.079 -0.000) 5.172 4.156 ( 1.075 0.071 0.000) 1.077 4.168 ( 1.274 -0.964 0.000) 1.597 4.459 ( 2.811 0.649 0.000) 2.885 4.514 ( -0.506 -1.453 -0.000) 1.539 4.776 ( 2.065 0.643 0.000) 2.163 4.803 ( -0.765 0.243 -0.000) 0.802 5.162 ( -2.259 2.442 0.000) 3.327 5.228 ( -1.125 -3.526 -0.000) 3.701 5.818 ( 10.509 -0.189 0.000) 10.510 5.948 ( 4.882 -6.773 -0.000) 8.349 6.654 ( 20.045 -1.168 0.000) 20.079 6.887 ( 16.573 -16.841 -0.000) 23.628 7.429 ( 8.859 2.426 0.000) 9.185 7.497 ( 1.369 -0.690 0.000) 1.533 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 0.000 -16.336) 16.336 0.376 ( 0.000 0.000 -16.336) 16.336 0.736 ( 0.000 0.000 -32.105) 32.105 1.799 ( -0.000 -0.000 4.990) 4.990 1.799 ( -0.000 -0.000 4.990) 4.990 1.961 ( -0.000 -0.000 0.967) 0.967 1.961 ( -0.000 -0.000 0.967) 0.967 2.078 ( 0.000 0.000 -3.318) 3.318 2.078 ( 0.000 0.000 -3.318) 3.318 2.771 ( -0.000 -0.000 7.138) 7.138 4.258 ( -0.000 -0.000 8.097) 8.097 4.371 ( 0.000 0.000 -4.989) 4.989 4.422 ( -0.000 -0.000 0.900) 0.900 4.470 ( 0.000 0.000 -0.018) 0.018 5.005 ( 0.000 0.000 -0.114) 0.114 5.005 ( 0.000 0.000 -0.114) 0.114 5.102 ( -0.000 -0.000 6.472) 6.472 5.269 ( -0.000 -0.000 0.364) 0.364 5.269 ( -0.000 -0.000 0.364) 0.364 5.394 ( -0.000 -0.000 2.843) 2.843 5.394 ( -0.000 -0.000 2.843) 2.843 5.541 ( 0.000 0.000 -2.264) 2.264 5.541 ( 0.000 0.000 -2.264) 2.264 7.163 ( -0.000 -0.000 10.919) 10.919 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 8.171 8.171 -5.394) 12.753 1.838 ( 1.870 1.870 -1.383) 2.985 2.067 ( -3.208 -3.208 1.440) 4.760 2.163 ( -0.629 -0.629 2.494) 2.648 2.807 ( 11.033 11.033 -0.858) 15.626 2.920 ( 6.679 6.679 -1.867) 9.628 2.978 ( 8.644 8.644 -0.265) 12.228 2.980 ( 6.756 6.756 -0.522) 9.569 3.072 ( 9.977 9.977 -0.537) 14.119 3.206 ( 8.384 8.384 4.574) 12.708 4.060 ( 0.675 0.675 5.483) 5.566 4.162 ( -0.641 -0.641 1.629) 1.865 4.445 ( 3.169 3.169 -4.707) 6.500 4.566 ( 0.481 0.481 -1.908) 2.025 4.655 ( 3.267 3.267 0.552) 4.653 4.806 ( -0.247 -0.247 -2.190) 2.218 5.173 ( -3.426 -3.426 -0.007) 4.845 5.286 ( 0.841 0.841 2.370) 2.652 5.680 ( 7.502 7.502 -1.278) 10.685 5.931 ( 6.698 6.698 1.172) 9.544 6.555 ( 9.894 9.894 -8.316) 16.276 6.802 ( 17.858 17.858 4.423) 25.639 6.928 ( 16.506 16.506 6.682) 24.280 7.657 ( -4.006 -4.006 -1.585) 5.883 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 3.569 3.569 -3.050) 5.897 1.830 ( -0.596 -0.596 -0.871) 1.212 1.955 ( -0.531 -0.531 1.703) 1.861 2.067 ( -3.716 -3.716 1.311) 5.417 3.064 ( 3.009 3.009 -2.716) 5.048 3.089 ( 1.669 1.669 -2.891) 3.732 3.227 ( 4.357 4.357 -1.496) 6.341 3.240 ( 3.809 3.809 -0.391) 5.401 3.376 ( 4.637 4.637 1.905) 6.829 3.421 ( 2.277 2.277 4.781) 5.764 4.095 ( 1.051 1.051 4.652) 4.883 4.134 ( -0.852 -0.852 3.488) 3.691 4.549 ( 1.588 1.588 -4.230) 4.789 4.573 ( -0.024 -0.024 -2.884) 2.884 4.785 ( 2.236 2.236 0.690) 3.236 4.810 ( 0.186 0.186 -2.015) 2.033 5.106 ( 1.177 1.177 0.273) 1.686 5.234 ( -3.409 -3.409 2.324) 5.352 5.950 ( 5.675 5.675 -1.451) 8.156 6.074 ( 0.033 0.033 -0.143) 0.150 6.953 ( 10.570 10.570 -6.529) 16.312 7.304 ( -2.889 -2.889 2.877) 4.997 7.363 ( 9.066 9.066 4.795) 13.688 7.485 ( -0.470 -0.470 -0.861) 1.088 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 -9.320 -6.923) 11.610 1.315 ( 0.000 -7.436 -14.642) 16.422 1.883 ( 0.000 -5.823 1.979) 6.150 1.955 ( 0.000 -28.142 -6.275) 28.833 2.039 ( 0.000 -10.576 3.556) 11.158 2.087 ( 0.000 -7.900 2.372) 8.248 2.319 ( 0.000 -11.589 5.349) 12.764 2.361 ( 0.000 -8.467 -1.742) 8.645 2.676 ( 0.000 -9.405 9.216) 13.167 2.688 ( 0.000 -23.529 -4.488) 23.954 4.013 ( -0.000 0.201 2.626) 2.633 4.275 ( -0.000 2.453 1.769) 3.024 4.349 ( -0.000 0.364 1.772) 1.810 4.606 ( 0.000 -4.249 -0.981) 4.361 4.736 ( -0.000 5.737 -4.748) 7.447 5.026 ( 0.000 -2.439 -0.744) 2.550 5.027 ( 0.000 -0.849 -0.203) 0.873 5.307 ( 0.000 -2.364 0.955) 2.550 5.344 ( 0.000 -0.427 1.728) 1.780 5.353 ( 0.000 -6.900 3.417) 7.700 5.508 ( 0.000 -10.009 1.575) 10.132 5.564 ( -0.000 1.057 -1.452) 1.796 6.100 ( 0.000 -22.746 -5.269) 23.348 7.418 ( 0.000 -8.645 15.185) 17.473 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 15.338 -15.338 -9.583) 23.713 1.138 ( 11.356 -11.356 -11.062) 19.501 1.521 ( 11.809 -11.809 -12.566) 20.900 1.819 ( 5.044 -5.044 5.013) 8.719 1.947 ( 6.629 -6.629 3.807) 10.118 2.053 ( 9.970 -9.970 0.009) 14.100 2.160 ( 11.236 -11.236 3.564) 16.286 2.327 ( 7.575 -7.575 -3.315) 11.214 2.328 ( 7.899 -7.899 -2.608) 11.471 2.591 ( 2.255 -2.255 10.663) 11.129 4.018 ( -1.946 1.946 4.359) 5.155 4.303 ( -1.872 1.872 3.520) 4.404 4.355 ( -0.338 0.338 1.855) 1.915 4.543 ( -1.925 1.925 -4.212) 5.015 4.895 ( -1.631 1.631 1.766) 2.905 4.907 ( -11.805 11.805 -4.975) 17.421 5.121 ( 3.123 -3.123 0.390) 4.434 5.135 ( 4.653 -4.653 -0.662) 6.613 5.339 ( 1.509 -1.509 1.306) 2.502 5.352 ( 4.410 -4.410 1.514) 6.417 5.500 ( 7.316 -7.316 1.706) 10.486 5.581 ( 6.553 -6.553 1.454) 9.380 5.826 ( 12.080 -12.080 -6.049) 18.123 7.292 ( 12.465 -12.465 19.881) 26.571 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( -2.900 6.372 3.004) 7.618 1.885 ( -1.237 -4.022 0.210) 4.213 1.971 ( 2.474 -4.596 -1.202) 5.357 2.096 ( 0.485 -1.467 -1.112) 1.904 2.901 ( -0.793 20.707 -0.761) 20.736 3.028 ( -2.320 8.889 0.669) 9.211 3.073 ( -2.359 6.133 -1.673) 6.781 3.084 ( -1.601 13.071 1.614) 13.267 3.264 ( -8.392 1.776 -2.281) 8.876 3.339 ( -4.828 1.381 1.877) 5.361 4.007 ( -0.896 0.832 -0.163) 1.233 4.122 ( 0.719 -1.599 0.071) 1.754 4.540 ( -1.041 4.833 -0.317) 4.954 4.599 ( -0.457 -0.050 -0.047) 0.462 4.709 ( -1.526 2.858 0.701) 3.315 4.871 ( -0.779 -1.586 0.871) 1.970 5.144 ( 0.204 -3.450 0.774) 3.541 5.215 ( 1.197 -0.455 -1.818) 2.224 5.821 ( -3.008 10.053 0.755) 10.521 5.994 ( -2.953 5.880 -1.225) 6.693 6.858 ( -1.712 20.460 0.744) 20.545 6.922 ( -7.378 19.796 -1.299) 21.166 7.091 ( -9.612 7.040 -0.732) 11.937 7.607 ( 3.776 -1.380 0.861) 4.111 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 -0.184 -0.141) 0.232 1.589 ( -0.000 5.343 -0.308) 5.352 2.041 ( 0.000 -2.156 -0.454) 2.204 2.207 ( 0.000 -5.457 -1.821) 5.752 2.306 ( 0.000 -2.985 1.114) 3.187 2.453 ( 0.000 -4.352 6.689) 7.980 2.626 ( 0.000 -2.395 -0.706) 2.497 2.640 ( 0.000 -2.937 -0.271) 2.950 3.174 ( 0.000 -9.932 1.081) 9.991 3.488 ( 0.000 -4.762 -10.142) 11.204 4.104 ( 0.000 -3.232 -0.627) 3.292 4.174 ( -0.000 0.267 5.195) 5.202 4.357 ( 0.000 -0.913 -0.569) 1.076 4.605 ( -0.000 0.643 1.783) 1.895 4.962 ( 0.000 -4.683 -0.860) 4.762 5.060 ( 0.000 -0.302 -0.078) 0.312 5.256 ( 0.000 -0.530 4.456) 4.487 5.353 ( 0.000 -1.126 -0.487) 1.226 5.400 ( 0.000 -2.716 1.247) 2.989 5.470 ( 0.000 -7.927 -2.705) 8.376 5.515 ( -0.000 2.509 -0.475) 2.553 5.702 ( -0.000 1.146 0.447) 1.230 6.837 ( 0.000 -2.444 -4.773) 5.362 7.411 ( 0.000 -3.810 3.851) 5.417 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 24.236 -4.126 -2.167) 24.680 1.659 ( 2.919 0.484 -5.617) 6.348 1.972 ( -2.234 -7.403 -0.619) 7.758 2.132 ( -4.492 -6.028 1.255) 7.622 2.226 ( 12.096 -3.500 2.585) 12.855 2.352 ( 4.910 -4.848 4.978) 8.508 2.599 ( 8.122 -10.430 -1.096) 13.265 2.611 ( 6.252 -7.925 0.799) 10.126 2.871 ( 2.169 -20.117 2.588) 20.398 3.230 ( -2.399 -18.486 -5.904) 19.554 4.026 ( -0.306 -2.807 -1.683) 3.287 4.174 ( -0.591 0.692 3.164) 3.292 4.348 ( 1.425 -0.712 -0.648) 1.720 4.581 ( -1.596 -2.382 4.061) 4.972 4.769 ( -5.069 -1.785 -3.525) 6.427 4.959 ( -8.350 -3.448 1.783) 9.209 5.116 ( 4.583 -0.442 -1.042) 4.720 5.363 ( -2.609 -0.785 0.139) 2.728 5.414 ( 3.705 -3.062 0.102) 4.808 5.536 ( 5.980 -5.654 1.397) 8.348 5.696 ( 24.098 -8.120 1.496) 25.473 5.853 ( 14.832 -5.089 1.514) 15.753 6.749 ( 7.923 -13.556 -10.703) 19.003 7.364 ( 5.793 -6.828 9.851) 13.313 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 4.495 -4.495 -8.527) 10.636 1.808 ( 8.013 -8.013 -6.597) 13.113 1.894 ( 4.849 -4.849 4.333) 8.112 2.008 ( 1.978 -1.978 2.393) 3.681 2.202 ( 15.899 -15.899 -0.155) 22.486 2.443 ( 9.132 -9.132 9.002) 15.742 2.577 ( 11.419 -11.419 -1.211) 16.195 2.647 ( 10.254 -10.254 3.100) 14.829 2.750 ( 9.375 -9.375 -2.544) 13.500 2.791 ( 11.118 -11.118 -1.689) 15.814 3.997 ( 1.130 -1.130 -3.540) 3.884 4.177 ( -0.456 0.456 2.667) 2.744 4.375 ( 1.714 -1.714 -0.544) 2.485 4.506 ( 0.451 -0.451 3.105) 3.170 4.729 ( -2.171 2.171 -3.024) 4.310 4.828 ( -0.266 0.266 1.998) 2.033 5.214 ( 0.293 -0.293 -1.542) 1.597 5.267 ( -0.950 0.950 0.734) 1.532 5.434 ( 6.779 -6.779 -1.347) 9.680 5.530 ( 7.226 -7.226 2.931) 10.631 5.889 ( 14.614 -14.614 1.963) 20.760 5.950 ( 14.787 -14.787 4.635) 21.419 6.675 ( 14.760 -14.760 -15.741) 26.144 7.358 ( 9.723 -9.723 13.461) 19.242 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.000 11.320 0.000) 11.320 1.098 ( -0.000 15.733 0.000) 15.733 2.034 ( -0.000 2.603 0.000) 2.603 2.231 ( -0.000 5.431 0.000) 5.431 2.232 ( -0.000 16.082 0.000) 16.082 2.362 ( -0.000 5.073 0.000) 5.073 2.524 ( -0.000 8.093 0.000) 8.093 2.570 ( -0.000 0.598 0.000) 0.598 3.001 ( -0.000 17.748 0.000) 17.748 3.296 ( -0.000 18.555 0.000) 18.555 4.120 ( 0.000 -2.607 -0.000) 2.607 4.206 ( 0.000 -2.607 -0.000) 2.607 4.292 ( -0.000 5.565 0.000) 5.565 4.542 ( -0.000 0.885 0.000) 0.885 4.799 ( -0.000 9.893 0.000) 9.893 5.042 ( -0.000 0.999 0.000) 0.999 5.059 ( -0.000 3.651 0.000) 3.651 5.386 ( -0.000 3.129 0.000) 3.129 5.417 ( 0.000 -0.867 -0.000) 0.867 5.469 ( 0.000 -1.207 -0.000) 1.207 5.603 ( -0.000 2.511 0.000) 2.511 5.677 ( -0.000 4.953 0.000) 4.953 6.464 ( -0.000 19.748 0.000) 19.748 7.636 ( 0.000 -9.022 -0.000) 9.022 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 3.488 11.486 0.000) 12.004 1.458 ( 24.620 5.785 0.000) 25.291 2.211 ( -6.033 0.721 -0.000) 6.076 2.245 ( 16.534 0.332 0.000) 16.538 2.310 ( -7.421 0.134 -0.000) 7.423 2.386 ( 1.657 -2.914 -0.000) 3.352 2.702 ( 7.404 3.687 0.000) 8.271 2.732 ( 7.533 2.139 0.000) 7.831 3.249 ( 2.294 4.186 0.000) 4.773 3.533 ( -6.284 10.774 0.000) 12.472 4.094 ( 2.254 -1.978 -0.000) 2.999 4.154 ( -0.593 -1.487 -0.000) 1.601 4.380 ( -0.421 3.259 0.000) 3.286 4.545 ( -0.459 0.107 -0.000) 0.471 4.818 ( -8.750 4.333 -0.000) 9.764 4.930 ( -7.402 1.897 -0.000) 7.641 5.199 ( 3.840 -0.422 0.000) 3.863 5.350 ( -5.835 0.168 -0.000) 5.837 5.445 ( 4.986 0.891 0.000) 5.065 5.722 ( 7.898 -0.985 0.000) 7.960 5.766 ( 21.969 4.411 0.000) 22.408 5.997 ( 26.742 -2.929 0.000) 26.902 6.853 ( 7.178 12.357 0.000) 14.291 7.508 ( 2.260 -6.452 -0.000) 6.837 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 4.975 6.690 0.000) 8.337 1.921 ( 5.603 0.567 0.000) 5.631 2.087 ( 0.249 -3.677 -0.000) 3.685 2.111 ( -6.157 -3.260 -0.000) 6.967 2.416 ( 15.852 -4.018 0.000) 16.354 2.672 ( 22.183 0.900 0.000) 22.201 2.859 ( 7.463 -4.252 0.000) 8.590 2.876 ( 8.099 -2.052 0.000) 8.355 3.232 ( 2.874 -10.837 -0.000) 11.211 3.474 ( -4.379 -5.476 -0.000) 7.012 4.125 ( 2.955 -0.854 0.000) 3.076 4.140 ( 0.470 -0.127 0.000) 0.487 4.413 ( 1.438 0.143 0.000) 1.445 4.526 ( -0.621 -1.227 -0.000) 1.375 4.759 ( -1.253 0.586 -0.000) 1.383 4.842 ( -3.548 0.037 -0.000) 3.549 5.221 ( 1.811 -2.640 -0.000) 3.202 5.246 ( -5.628 1.421 -0.000) 5.805 5.606 ( 10.281 -0.744 0.000) 10.308 5.817 ( 8.046 -6.295 0.000) 10.216 6.248 ( 20.986 -0.978 0.000) 21.009 6.431 ( 27.898 -12.374 0.000) 30.519 7.211 ( 12.180 3.353 0.000) 12.633 7.454 ( 3.129 -4.697 -0.000) 5.644 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -2.992 -2.798 -0.000) 4.096 1.851 ( 2.798 2.992 0.000) 4.096 2.025 ( -0.381 -0.370 0.000) 0.531 2.025 ( 0.370 0.381 0.000) 0.531 2.771 ( 4.274 -17.715 -0.000) 18.223 2.771 ( 17.715 -4.274 0.000) 18.223 2.971 ( 5.383 -9.841 -0.000) 11.217 2.971 ( 9.841 -5.383 0.000) 11.217 3.182 ( 0.899 -17.205 -0.000) 17.229 3.182 ( 17.205 -0.899 0.000) 17.229 4.147 ( 1.066 -1.067 0.000) 1.509 4.147 ( 1.067 -1.066 0.000) 1.509 4.469 ( 0.156 -2.304 -0.000) 2.309 4.469 ( 2.304 -0.156 0.000) 2.309 4.783 ( 0.146 -1.296 -0.000) 1.304 4.783 ( 1.296 -0.146 0.000) 1.304 5.202 ( -1.239 1.229 0.000) 1.745 5.202 ( -1.229 1.239 0.000) 1.745 5.772 ( 4.866 -9.930 -0.000) 11.058 5.772 ( 9.930 -4.866 0.000) 11.058 6.516 ( 13.422 -19.365 -0.000) 23.562 6.516 ( 19.365 -13.422 0.000) 23.562 7.412 ( 5.408 -6.388 0.000) 8.370 7.412 ( 6.388 -5.408 0.000) 8.370 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 -7.490 -10.551) 12.939 1.068 ( 0.000 -23.097 -11.149) 25.647 1.449 ( 0.000 -13.287 -18.479) 22.760 1.763 ( 0.000 -5.681 3.090) 6.467 1.832 ( 0.000 -10.397 3.836) 11.082 1.955 ( 0.000 -4.920 3.365) 5.960 2.055 ( 0.000 -13.444 3.283) 13.839 2.215 ( 0.000 -5.589 -3.046) 6.365 2.291 ( 0.000 -13.972 -3.512) 14.407 2.571 ( 0.000 -2.514 11.585) 11.854 4.042 ( -0.000 2.022 6.157) 6.481 4.318 ( -0.000 1.655 4.603) 4.891 4.365 ( -0.000 0.668 2.456) 2.545 4.583 ( -0.000 2.705 -6.403) 6.951 4.903 ( -0.000 5.835 1.798) 6.106 5.013 ( 0.000 -0.464 -0.247) 0.526 5.067 ( -0.000 4.945 -3.422) 6.013 5.200 ( 0.000 -1.892 0.759) 2.039 5.271 ( 0.000 -1.294 0.767) 1.504 5.337 ( 0.000 -0.233 2.180) 2.193 5.344 ( 0.000 -6.075 1.272) 6.207 5.579 ( -0.000 0.515 -1.531) 1.616 5.685 ( 0.000 -16.518 -3.339) 16.852 7.128 ( 0.000 -20.229 21.368) 29.425 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.377 -0.377 -0.116) 0.545 1.877 ( -1.517 1.517 3.847) 4.405 1.905 ( -0.079 0.079 -2.571) 2.573 2.040 ( 3.052 -3.052 -0.895) 4.408 3.129 ( -2.702 2.702 0.233) 3.829 3.149 ( -1.760 1.760 -0.420) 2.524 3.189 ( -5.699 5.699 -1.062) 8.129 3.244 ( -3.383 3.383 2.272) 5.297 3.330 ( -4.352 4.352 -2.740) 6.737 3.388 ( -2.293 2.293 1.549) 3.594 4.033 ( -1.405 1.405 -0.058) 1.988 4.091 ( 1.445 -1.445 0.039) 2.044 4.604 ( -1.222 1.222 -0.014) 1.728 4.605 ( -0.554 0.554 -0.165) 0.801 4.773 ( -2.838 2.838 -0.062) 4.014 4.851 ( 0.858 -0.858 0.801) 1.454 5.112 ( -0.336 0.336 1.014) 1.120 5.184 ( 2.269 -2.269 -1.558) 3.566 5.979 ( -5.151 5.151 0.888) 7.338 6.065 ( -1.216 1.216 -1.096) 2.039 7.134 ( -6.403 6.403 7.827) 11.969 7.199 ( -5.063 5.063 -6.013) 9.349 7.238 ( -10.408 10.408 -4.486) 15.387 7.529 ( 5.601 -5.601 2.600) 8.337 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 -4.368 -1.864) 4.749 1.645 ( -0.000 0.302 -6.803) 6.810 1.972 ( 0.000 -4.628 -0.170) 4.631 2.088 ( 0.000 -6.514 1.323) 6.647 2.199 ( 0.000 -7.668 1.813) 7.879 2.325 ( 0.000 -8.140 8.504) 11.772 2.509 ( 0.000 -10.890 -2.910) 11.272 2.538 ( 0.000 -6.213 -0.933) 6.282 2.849 ( 0.000 -21.434 3.481) 21.715 3.257 ( 0.000 -18.587 -7.411) 20.010 4.031 ( 0.000 -3.415 -0.035) 3.415 4.182 ( -0.000 0.453 4.270) 4.294 4.336 ( 0.000 -0.844 -1.115) 1.398 4.597 ( 0.000 -1.657 4.354) 4.658 4.852 ( 0.000 -4.637 -3.147) 5.605 5.048 ( 0.000 -0.829 -0.158) 0.843 5.148 ( 0.000 -7.600 0.573) 7.622 5.326 ( 0.000 -1.809 0.538) 1.887 5.348 ( 0.000 -2.185 0.755) 2.312 5.379 ( 0.000 -2.393 0.688) 2.490 5.558 ( -0.000 1.825 -0.599) 1.920 5.659 ( 0.000 -6.285 0.700) 6.324 6.664 ( 0.000 -14.635 -9.074) 17.220 7.302 ( 0.000 -8.276 10.016) 12.993 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 24.631 -5.097 -4.242) 25.508 1.617 ( 3.068 -5.670 -9.927) 11.836 1.839 ( 0.116 -5.852 1.205) 5.976 1.986 ( 0.542 -9.033 0.748) 9.080 2.042 ( 2.683 -17.832 1.852) 18.128 2.231 ( 13.927 -7.475 3.416) 16.171 2.323 ( 10.376 -12.627 1.213) 16.388 2.450 ( 5.434 -7.395 1.435) 9.288 2.545 ( 6.515 -11.448 3.652) 13.669 2.786 ( -1.259 -24.377 -3.846) 24.710 3.982 ( 0.359 -1.611 -1.617) 2.310 4.184 ( -0.225 0.136 4.853) 4.860 4.341 ( 1.214 -0.084 -0.909) 1.519 4.530 ( -2.069 -1.697 3.957) 4.776 4.787 ( -3.197 4.189 -2.796) 5.965 4.904 ( -7.897 -1.281 0.409) 8.010 5.123 ( 6.806 1.026 -1.203) 6.987 5.325 ( -1.507 -6.202 -0.964) 6.455 5.336 ( 2.679 -2.016 0.447) 3.383 5.417 ( 2.058 -6.281 2.184) 6.961 5.562 ( 17.353 -5.041 1.138) 18.106 5.710 ( 9.401 -8.280 1.687) 12.640 6.406 ( 11.209 -20.043 -13.703) 26.742 7.156 ( 9.202 -14.187 16.549) 23.661 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -0.000 6.089 0.000) 6.089 1.376 ( -0.000 12.399 0.000) 12.399 2.066 ( -0.000 0.467 0.000) 0.467 2.305 ( -0.000 1.730 0.000) 1.730 2.356 ( 0.000 -1.714 -0.000) 1.714 2.410 ( 0.000 -0.399 -0.000) 0.399 2.616 ( -0.000 3.374 0.000) 3.374 2.633 ( -0.000 2.768 0.000) 2.768 3.224 ( -0.000 4.448 0.000) 4.448 3.607 ( -0.000 10.538 0.000) 10.538 4.070 ( 0.000 -2.270 -0.000) 2.270 4.162 ( 0.000 -1.910 -0.000) 1.910 4.386 ( -0.000 3.356 0.000) 3.356 4.551 ( -0.000 0.021 0.000) 0.021 4.970 ( -0.000 5.425 0.000) 5.425 5.058 ( -0.000 0.547 0.000) 0.547 5.143 ( -0.000 4.360 0.000) 4.360 5.396 ( 0.000 -1.276 -0.000) 1.276 5.421 ( 0.000 -1.170 -0.000) 1.170 5.466 ( -0.000 2.285 0.000) 2.285 5.642 ( -0.000 2.382 0.000) 2.382 5.672 ( 0.000 -5.446 -0.000) 5.446 6.779 ( -0.000 11.645 0.000) 11.645 7.482 ( 0.000 -6.540 -0.000) 6.540 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 24.827 0.797 0.000) 24.840 1.600 ( 2.107 7.889 0.000) 8.165 2.174 ( -6.327 -4.641 -0.000) 7.847 2.190 ( 5.695 -5.317 -0.000) 7.791 2.303 ( 0.707 -4.621 -0.000) 4.675 2.312 ( 5.222 -0.361 0.000) 5.234 2.716 ( 6.665 -3.635 0.000) 7.591 2.720 ( 7.127 -2.193 0.000) 7.457 3.185 ( 1.849 -10.713 -0.000) 10.871 3.581 ( -5.635 -6.331 -0.000) 8.475 4.065 ( 2.598 -0.853 0.000) 2.734 4.136 ( 0.020 -0.505 -0.000) 0.505 4.406 ( -0.420 -0.461 -0.000) 0.624 4.537 ( -0.510 -1.007 -0.000) 1.128 4.847 ( -7.700 -0.941 -0.000) 7.757 4.958 ( -8.206 0.431 -0.000) 8.217 5.167 ( 2.727 -2.447 -0.000) 3.664 5.362 ( -5.311 0.700 -0.000) 5.357 5.444 ( 5.666 -0.901 0.000) 5.737 5.634 ( 10.632 -5.563 0.000) 12.000 5.862 ( 27.691 -9.422 0.000) 29.250 5.864 ( 15.903 2.546 0.000) 16.106 6.996 ( 8.563 1.992 0.000) 8.792 7.387 ( 3.038 -6.879 -0.000) 7.520 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 4.132 3.406 0.000) 5.355 1.884 ( 3.928 -3.773 -0.000) 5.447 2.007 ( 3.096 -4.165 -0.000) 5.190 2.038 ( -1.742 -3.957 -0.000) 4.323 2.343 ( 18.114 -3.602 0.000) 18.469 2.644 ( 13.681 -9.186 0.000) 16.479 2.734 ( 13.838 -5.261 0.000) 14.804 2.785 ( 9.123 -6.947 0.000) 11.467 2.930 ( 6.000 -16.277 -0.000) 17.348 3.220 ( -3.584 -19.177 -0.000) 19.509 4.110 ( 2.544 -0.697 0.000) 2.637 4.130 ( 0.695 -1.108 -0.000) 1.308 4.410 ( 2.436 0.073 0.000) 2.437 4.484 ( -0.923 -2.889 -0.000) 3.033 4.759 ( -0.391 -0.005 -0.000) 0.391 4.816 ( -3.346 -2.339 -0.000) 4.082 5.198 ( 1.783 0.760 0.000) 1.939 5.267 ( -4.816 0.379 -0.000) 4.831 5.563 ( 10.005 -3.541 0.000) 10.613 5.657 ( 7.046 -9.332 -0.000) 11.693 6.146 ( 17.647 -9.671 0.000) 20.123 6.149 ( 22.794 -14.799 0.000) 27.177 7.188 ( 13.564 -5.237 0.000) 14.540 7.310 ( 6.239 -10.682 -0.000) 12.371 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 0.000 -12.633) 12.633 0.698 ( 0.000 0.000 -12.633) 12.633 1.372 ( 0.000 0.000 -25.191) 25.191 1.699 ( -0.000 -0.000 3.666) 3.666 1.699 ( -0.000 -0.000 3.666) 3.666 1.905 ( -0.000 -0.000 3.610) 3.610 1.905 ( -0.000 -0.000 3.610) 3.610 2.158 ( 0.000 0.000 -3.526) 3.526 2.158 ( 0.000 0.000 -3.526) 3.526 2.549 ( -0.000 -0.000 12.416) 12.416 4.065 ( -0.000 -0.000 8.414) 8.414 4.332 ( -0.000 -0.000 6.136) 6.136 4.375 ( -0.000 -0.000 2.659) 2.659 4.640 ( 0.000 0.000 -9.528) 9.528 4.950 ( -0.000 -0.000 3.291) 3.291 5.009 ( 0.000 0.000 -0.264) 0.264 5.009 ( 0.000 0.000 -0.264) 0.264 5.258 ( -0.000 -0.000 0.706) 0.706 5.258 ( -0.000 -0.000 0.706) 0.706 5.335 ( -0.000 -0.000 2.323) 2.323 5.335 ( -0.000 -0.000 2.323) 2.323 5.584 ( 0.000 0.000 -1.561) 1.561 5.584 ( 0.000 0.000 -1.561) 1.561 6.823 ( -0.000 -0.000 19.615) 19.615 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 -6.203 -3.771) 7.259 1.597 ( 0.000 -5.981 -10.973) 12.497 1.864 ( 0.000 -6.307 -0.281) 6.313 1.930 ( 0.000 -10.905 1.969) 11.082 2.022 ( 0.000 -9.499 3.175) 10.016 2.108 ( 0.000 -18.966 1.019) 18.993 2.204 ( 0.000 -12.851 0.925) 12.884 2.398 ( 0.000 -7.367 -1.447) 7.507 2.480 ( 0.000 -12.998 7.880) 15.201 2.801 ( 0.000 -25.534 -4.583) 25.942 3.979 ( 0.000 -1.886 -0.447) 1.938 4.186 ( 0.000 -0.203 5.869) 5.873 4.331 ( -0.000 0.247 -0.880) 0.914 4.555 ( 0.000 -1.600 5.274) 5.511 4.833 ( -0.000 3.116 -3.495) 4.683 5.032 ( 0.000 -0.784 -0.223) 0.815 5.058 ( 0.000 -0.146 -1.832) 1.838 5.284 ( 0.000 -2.093 0.984) 2.313 5.319 ( 0.000 -1.061 0.647) 1.242 5.322 ( 0.000 -3.947 -0.391) 3.966 5.469 ( 0.000 -11.431 1.701) 11.557 5.587 ( -0.000 1.138 -0.657) 1.314 6.285 ( 0.000 -22.915 -11.567) 25.668 7.056 ( 0.000 -17.043 17.250) 24.249 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 14.786 -14.786 -6.859) 22.007 1.312 ( 14.200 -14.200 -5.055) 20.708 1.741 ( 4.612 -4.612 -7.848) 10.204 1.745 ( 3.767 -3.767 1.301) 5.483 1.866 ( 4.482 -4.482 4.056) 7.526 2.061 ( 10.388 -10.388 5.515) 15.691 2.097 ( 11.265 -11.265 -3.698) 16.354 2.342 ( 4.224 -4.224 8.479) 10.372 2.392 ( 8.124 -8.124 -2.469) 11.751 2.399 ( 7.685 -7.685 -0.595) 10.884 3.960 ( 0.737 -0.737 -0.079) 1.045 4.180 ( 0.385 -0.385 6.878) 6.900 4.337 ( 0.243 -0.243 -0.795) 0.866 4.535 ( -1.713 1.713 5.191) 5.728 4.899 ( -3.971 3.971 -2.236) 6.045 4.957 ( -8.501 8.501 -0.404) 12.029 5.152 ( 2.722 -2.722 -2.432) 4.553 5.162 ( 3.150 -3.150 -1.540) 4.714 5.308 ( 1.852 -1.852 1.396) 2.968 5.312 ( 3.514 -3.514 1.824) 5.294 5.497 ( 5.244 -5.244 -1.121) 7.501 5.555 ( 3.914 -3.914 1.022) 5.629 6.024 ( 16.817 -16.817 -12.671) 26.947 6.838 ( 16.212 -16.212 21.286) 31.285 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.000 0.779 0.000) 0.779 1.585 ( -0.000 8.819 0.000) 8.819 2.048 ( 0.000 -2.349 -0.000) 2.349 2.261 ( 0.000 -6.666 -0.000) 6.666 2.291 ( 0.000 -3.262 -0.000) 3.262 2.345 ( 0.000 -6.097 -0.000) 6.097 2.635 ( 0.000 -2.357 -0.000) 2.357 2.637 ( 0.000 -1.902 -0.000) 1.902 3.166 ( 0.000 -10.634 -0.000) 10.634 3.648 ( 0.000 -6.966 -0.000) 6.966 4.038 ( 0.000 -0.902 -0.000) 0.902 4.136 ( 0.000 -0.737 -0.000) 0.737 4.413 ( 0.000 -0.585 -0.000) 0.585 4.543 ( 0.000 -0.935 -0.000) 0.935 4.979 ( 0.000 -3.541 -0.000) 3.541 5.061 ( 0.000 -0.250 -0.000) 0.250 5.200 ( -0.000 0.398 0.000) 0.398 5.368 ( 0.000 -1.499 -0.000) 1.499 5.377 ( 0.000 -2.733 -0.000) 2.733 5.503 ( 0.000 -9.535 -0.000) 9.535 5.520 ( -0.000 2.632 0.000) 2.632 5.695 ( -0.000 1.555 0.000) 1.555 6.906 ( -0.000 1.012 0.000) 1.012 7.354 ( 0.000 -7.556 -0.000) 7.556 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 25.076 -2.921 0.000) 25.245 1.717 ( 0.998 3.902 0.000) 4.028 2.046 ( -4.623 -7.643 -0.000) 8.933 2.060 ( 1.506 -7.471 -0.000) 7.622 2.202 ( 1.665 -6.064 -0.000) 6.289 2.279 ( 14.463 -3.225 0.000) 14.818 2.596 ( 4.452 -8.638 -0.000) 9.718 2.619 ( 7.089 -7.748 -0.000) 10.501 2.843 ( 3.194 -22.417 -0.000) 22.644 3.304 ( -4.301 -20.634 -0.000) 21.078 4.058 ( 2.338 -0.104 0.000) 2.340 4.120 ( 0.346 -1.427 -0.000) 1.469 4.384 ( 0.336 -1.063 -0.000) 1.115 4.501 ( -0.704 -2.572 -0.000) 2.667 4.814 ( -5.013 -1.535 -0.000) 5.243 4.933 ( -8.764 -2.515 -0.000) 9.118 5.131 ( 4.344 -0.678 0.000) 4.397 5.360 ( -2.317 -1.115 -0.000) 2.571 5.412 ( 4.838 -2.339 0.000) 5.374 5.522 ( 4.197 -5.869 -0.000) 7.215 5.678 ( 23.247 -8.332 0.000) 24.695 5.835 ( 13.509 -5.367 0.000) 14.536 6.932 ( 10.861 -8.277 0.000) 13.655 7.193 ( 4.860 -13.552 -0.000) 14.397 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 3.693 -3.892 0.000) 5.365 1.797 ( 3.892 -3.693 0.000) 5.365 1.936 ( 4.081 -6.439 -0.000) 7.623 1.936 ( 6.439 -4.081 0.000) 7.623 2.264 ( 6.153 -18.572 -0.000) 19.565 2.264 ( 18.572 -6.153 0.000) 19.565 2.603 ( 10.109 -11.908 -0.000) 15.620 2.603 ( 11.908 -10.109 0.000) 15.620 2.792 ( -0.599 -21.020 -0.000) 21.029 2.792 ( 21.020 0.599 0.000) 21.029 4.095 ( 1.449 -1.660 -0.000) 2.204 4.095 ( 1.660 -1.449 0.000) 2.204 4.423 ( -0.096 -1.872 0.000) 1.874 4.423 ( 1.872 0.096 0.000) 1.874 4.783 ( -2.457 0.427 0.000) 2.494 4.783 ( -0.427 2.457 0.000) 2.494 5.247 ( -3.674 -2.738 -0.000) 4.582 5.247 ( 2.738 3.674 0.000) 4.582 5.472 ( 6.077 -7.962 -0.000) 10.016 5.472 ( 7.962 -6.077 0.000) 10.016 5.883 ( 12.147 -15.777 -0.000) 19.912 5.883 ( 15.777 -12.147 0.000) 19.912 7.030 ( 12.706 -14.291 0.000) 19.123 7.030 ( 14.291 -12.706 0.000) 19.123 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 -4.692 -5.663) 7.354 1.264 ( 0.000 -26.988 -6.524) 27.765 1.702 ( 0.000 -5.810 -3.997) 7.053 1.730 ( 0.000 -6.575 -0.320) 6.583 1.842 ( 0.000 -6.776 -3.258) 7.519 1.868 ( 0.000 -5.409 4.332) 6.930 1.996 ( 0.000 -11.491 0.325) 11.495 2.272 ( 0.000 -4.907 -1.923) 5.271 2.314 ( 0.000 -4.593 10.760) 11.699 2.366 ( 0.000 -15.522 -2.754) 15.764 3.953 ( 0.000 -0.901 0.844) 1.235 4.175 ( 0.000 -0.696 7.647) 7.679 4.336 ( -0.000 0.148 -0.422) 0.447 4.559 ( -0.000 1.523 7.132) 7.293 4.952 ( -0.000 7.773 -3.709) 8.613 5.020 ( 0.000 -0.425 -0.269) 0.503 5.156 ( -0.000 3.110 -4.593) 5.547 5.203 ( 0.000 -1.141 -0.804) 1.396 5.251 ( 0.000 -1.144 0.869) 1.436 5.303 ( 0.000 -0.548 0.947) 1.094 5.326 ( 0.000 -1.325 -0.038) 1.326 5.603 ( -0.000 0.563 -0.696) 0.895 5.817 ( 0.000 -22.319 -9.739) 24.351 6.645 ( 0.000 -23.118 22.401) 32.191 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 -3.336 -0.000) 3.336 1.723 ( -0.000 5.037 0.000) 5.037 1.978 ( 0.000 -4.591 -0.000) 4.591 2.116 ( 0.000 -7.792 -0.000) 7.792 2.176 ( 0.000 -8.342 -0.000) 8.342 2.180 ( 0.000 -10.279 -0.000) 10.279 2.541 ( 0.000 -7.467 -0.000) 7.467 2.550 ( 0.000 -6.007 -0.000) 6.007 2.809 ( 0.000 -24.816 -0.000) 24.816 3.354 ( 0.000 -21.672 -0.000) 21.672 4.033 ( -0.000 0.168 0.000) 0.168 4.116 ( 0.000 -1.631 -0.000) 1.631 4.383 ( 0.000 -1.615 -0.000) 1.615 4.509 ( 0.000 -2.460 -0.000) 2.460 4.894 ( 0.000 -3.723 -0.000) 3.723 5.050 ( 0.000 -0.782 -0.000) 0.782 5.134 ( 0.000 -5.488 -0.000) 5.488 5.321 ( 0.000 -2.768 -0.000) 2.768 5.339 ( 0.000 -1.476 -0.000) 1.476 5.380 ( 0.000 -3.093 -0.000) 3.093 5.564 ( -0.000 1.864 0.000) 1.864 5.650 ( 0.000 -6.700 -0.000) 6.700 6.816 ( 0.000 -10.150 -0.000) 10.150 7.142 ( 0.000 -14.733 -0.000) 14.733 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 25.988 -3.885 0.000) 26.277 1.735 ( 1.120 -3.932 -0.000) 4.088 1.894 ( -2.410 -7.430 -0.000) 7.811 1.897 ( 1.417 -9.921 -0.000) 10.022 2.063 ( 4.661 -7.669 -0.000) 8.975 2.135 ( 11.166 -14.595 -0.000) 18.376 2.320 ( 9.163 -13.597 -0.000) 16.396 2.430 ( 6.803 -11.114 -0.000) 13.031 2.514 ( 8.801 -8.141 -0.000) 11.989 2.829 ( -2.172 -25.436 -0.000) 25.529 4.051 ( 1.895 -0.753 0.000) 2.040 4.079 ( 0.730 -2.542 -0.000) 2.645 4.382 ( 1.203 0.819 0.000) 1.455 4.446 ( -0.943 -2.745 -0.000) 2.903 4.819 ( -3.541 2.882 -0.000) 4.566 4.901 ( -8.813 0.147 -0.000) 8.814 5.140 ( 6.752 1.444 0.000) 6.904 5.322 ( 0.190 -2.474 -0.000) 2.481 5.355 ( 3.131 -3.282 -0.000) 4.536 5.381 ( -0.283 -8.977 -0.000) 8.981 5.551 ( 16.517 -4.256 0.000) 17.057 5.691 ( 7.722 -7.964 -0.000) 11.093 6.689 ( 15.458 -15.454 -0.000) 21.858 6.844 ( 7.772 -21.586 -0.000) 22.943 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 0.000 -6.568) 6.568 0.911 ( 0.000 0.000 -6.568) 6.568 1.655 ( -0.000 -0.000 0.079) 0.079 1.655 ( -0.000 -0.000 0.079) 0.079 1.811 ( 0.000 0.000 -14.655) 14.655 1.815 ( -0.000 -0.000 4.384) 4.384 1.815 ( -0.000 -0.000 4.384) 4.384 2.221 ( 0.000 0.000 -2.090) 2.090 2.221 ( 0.000 0.000 -2.090) 2.090 2.273 ( -0.000 -0.000 11.709) 11.709 3.944 ( -0.000 -0.000 1.668) 1.668 4.167 ( -0.000 -0.000 8.285) 8.285 4.338 ( -0.000 -0.000 0.022) 0.022 4.580 ( -0.000 -0.000 9.331) 9.331 5.015 ( 0.000 0.000 -0.287) 0.287 5.015 ( 0.000 0.000 -0.287) 0.287 5.222 ( 0.000 0.000 -22.371) 22.371 5.240 ( -0.000 -0.000 0.809) 0.809 5.240 ( -0.000 -0.000 0.809) 0.809 5.297 ( -0.000 -0.000 1.065) 1.065 5.297 ( -0.000 -0.000 1.065) 1.065 5.609 ( 0.000 0.000 -0.711) 0.711 5.609 ( 0.000 0.000 -0.711) 0.711 6.329 ( -0.000 -0.000 24.786) 24.786 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 0.000 -5.089 -0.000) 5.089 1.746 ( 0.000 -6.039 -0.000) 6.039 1.877 ( 0.000 -5.276 -0.000) 5.276 1.960 ( 0.000 -11.444 -0.000) 11.444 1.965 ( 0.000 -7.303 -0.000) 7.303 1.976 ( 0.000 -11.233 -0.000) 11.233 2.270 ( 0.000 -24.964 -0.000) 24.964 2.361 ( 0.000 -10.233 -0.000) 10.233 2.415 ( 0.000 -7.074 -0.000) 7.074 2.854 ( 0.000 -27.006 -0.000) 27.006 4.031 ( 0.000 -0.605 -0.000) 0.605 4.071 ( 0.000 -2.759 -0.000) 2.759 4.371 ( -0.000 0.478 0.000) 0.478 4.455 ( 0.000 -2.646 -0.000) 2.646 4.872 ( -0.000 2.330 0.000) 2.330 5.035 ( 0.000 -0.747 -0.000) 0.747 5.082 ( -0.000 1.598 0.000) 1.598 5.272 ( 0.000 -2.104 -0.000) 2.104 5.312 ( 0.000 -1.203 -0.000) 1.203 5.335 ( 0.000 -1.857 -0.000) 1.857 5.447 ( 0.000 -12.685 -0.000) 12.685 5.594 ( -0.000 1.165 0.000) 1.165 6.517 ( 0.000 -19.679 -0.000) 19.679 6.762 ( 0.000 -23.641 -0.000) 23.641 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 2.421 -27.617 -0.000) 27.722 1.361 ( 27.617 -2.421 0.000) 27.722 1.772 ( 2.633 -3.343 -0.000) 4.255 1.772 ( 3.343 -2.633 0.000) 4.255 1.913 ( 7.194 -7.243 0.000) 10.208 1.913 ( 7.243 -7.194 0.000) 10.208 2.187 ( 4.599 -11.111 0.000) 12.025 2.187 ( 11.111 -4.599 0.000) 12.025 2.418 ( 2.439 -13.529 -0.000) 13.747 2.418 ( 13.529 -2.439 0.000) 13.747 4.032 ( 1.415 -1.486 0.000) 2.052 4.032 ( 1.486 -1.415 0.000) 2.052 4.403 ( -0.072 -0.487 0.000) 0.493 4.403 ( 0.487 0.072 0.000) 0.493 4.944 ( -8.732 3.802 -0.000) 9.523 4.944 ( -3.802 8.732 0.000) 9.523 5.185 ( -2.821 -7.849 -0.000) 8.340 5.185 ( 7.849 2.821 0.000) 8.340 5.288 ( 1.384 -3.269 -0.000) 3.550 5.288 ( 3.269 -1.384 0.000) 3.550 5.529 ( -2.501 -9.215 -0.000) 9.548 5.529 ( 9.215 2.501 0.000) 9.548 6.383 ( 17.198 -19.646 0.000) 26.110 6.383 ( 19.646 -17.198 0.000) 26.110 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 -3.809 -0.000) 3.809 1.337 ( 0.000 -28.619 -0.000) 28.619 1.760 ( 0.000 -7.967 -0.000) 7.967 1.769 ( 0.000 -8.689 -0.000) 8.689 1.784 ( 0.000 -3.766 -0.000) 3.766 1.829 ( 0.000 -6.539 -0.000) 6.539 2.052 ( 0.000 -1.204 -0.000) 1.204 2.159 ( 0.000 -9.518 -0.000) 9.518 2.294 ( 0.000 -4.731 -0.000) 4.731 2.397 ( 0.000 -16.385 -0.000) 16.385 4.012 ( 0.000 -1.044 -0.000) 1.044 4.021 ( 0.000 -1.997 -0.000) 1.997 4.390 ( -0.000 0.969 0.000) 0.969 4.414 ( 0.000 -1.439 -0.000) 1.439 4.989 ( -0.000 7.256 0.000) 7.256 5.023 ( 0.000 -0.403 -0.000) 0.403 5.193 ( -0.000 6.383 0.000) 6.383 5.229 ( 0.000 -5.874 -0.000) 5.874 5.240 ( 0.000 -1.089 -0.000) 1.089 5.293 ( 0.000 -0.673 -0.000) 0.673 5.341 ( -0.000 6.203 0.000) 6.203 5.611 ( -0.000 0.579 0.000) 0.579 6.079 ( 0.000 -23.093 -0.000) 23.093 6.239 ( 0.000 -28.281 -0.000) 28.281 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 0.000 -0.000) 0.000 0.982 ( 0.000 0.000 -0.000) 0.000 1.676 ( 0.000 0.000 -0.000) 0.000 1.676 ( 0.000 0.000 -0.000) 0.000 1.745 ( 0.000 0.000 -0.000) 0.000 1.745 ( 0.000 0.000 -0.000) 0.000 2.052 ( 0.000 0.000 -9.078) 9.078 2.052 ( -0.000 -0.000 9.078) 9.078 2.245 ( 0.000 0.000 -0.000) 0.000 2.245 ( 0.000 0.000 -0.000) 0.000 4.000 ( 0.000 0.000 -6.095) 6.095 4.000 ( -0.000 -0.000 6.095) 6.095 4.400 ( 0.000 0.000 -5.921) 5.921 4.400 ( -0.000 -0.000 5.921) 5.921 5.019 ( 0.000 0.000 -0.000) 0.000 5.019 ( 0.000 0.000 -0.000) 0.000 5.230 ( 0.000 0.000 -0.000) 0.000 5.230 ( 0.000 0.000 -0.000) 0.000 5.286 ( 0.000 0.000 -0.000) 0.000 5.286 ( 0.000 0.000 -0.000) 0.000 5.617 ( 0.000 0.000 -0.000) 0.000 5.617 ( 0.000 0.000 -0.000) 0.000 5.765 ( 0.000 0.000 -26.056) 26.056 5.765 ( -0.000 -0.000 26.056) 26.056 =================== 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 10.0 812.690 812.690 578.727 0.000 0.000 0.000 3/15552 20.0 196.702 196.702 104.661 0.000 0.000 0.000 3/15552 30.0 84.426 84.426 34.135 0.000 0.000 0.000 3/15552 40.0 46.876 46.876 16.459 0.000 0.000 0.000 3/15552 50.0 30.146 30.146 10.011 0.000 0.000 0.000 3/15552 60.0 21.464 21.464 6.972 0.000 0.000 0.000 3/15552 70.0 16.433 16.433 5.288 0.000 0.000 0.000 3/15552 80.0 13.251 13.251 4.246 0.000 0.000 0.000 3/15552 90.0 11.093 11.093 3.547 0.000 0.000 0.000 3/15552 100.0 9.546 9.546 3.048 0.000 0.000 0.000 3/15552 110.0 8.386 8.386 2.676 0.000 0.000 0.000 3/15552 120.0 7.487 7.487 2.388 0.000 0.000 0.000 3/15552 130.0 6.769 6.769 2.158 0.000 0.000 0.000 3/15552 140.0 6.181 6.181 1.970 0.000 0.000 0.000 3/15552 150.0 5.692 5.692 1.814 0.000 0.000 0.000 3/15552 160.0 5.278 5.278 1.682 0.000 0.000 0.000 3/15552 170.0 4.922 4.922 1.568 0.000 0.000 0.000 3/15552 180.0 4.614 4.614 1.470 0.000 0.000 0.000 3/15552 190.0 4.343 4.343 1.383 0.000 0.000 0.000 3/15552 200.0 4.103 4.103 1.307 0.000 0.000 0.000 3/15552 210.0 3.889 3.889 1.238 0.000 0.000 0.000 3/15552 220.0 3.698 3.698 1.177 0.000 0.000 0.000 3/15552 230.0 3.524 3.524 1.122 0.000 0.000 0.000 3/15552 240.0 3.367 3.367 1.072 0.000 0.000 0.000 3/15552 250.0 3.224 3.224 1.026 0.000 0.000 0.000 3/15552 260.0 3.093 3.093 0.984 0.000 0.000 0.000 3/15552 270.0 2.972 2.972 0.946 0.000 0.000 0.000 3/15552 280.0 2.860 2.860 0.910 0.000 0.000 0.000 3/15552 290.0 2.757 2.757 0.878 0.000 0.000 0.000 3/15552 300.0 2.661 2.661 0.847 0.000 0.000 0.000 3/15552 310.0 2.572 2.572 0.819 0.000 0.000 0.000 3/15552 320.0 2.488 2.488 0.792 0.000 0.000 0.000 3/15552 330.0 2.410 2.410 0.767 0.000 0.000 0.000 3/15552 340.0 2.337 2.337 0.744 0.000 0.000 0.000 3/15552 350.0 2.268 2.268 0.722 0.000 0.000 0.000 3/15552 360.0 2.204 2.204 0.701 0.000 0.000 0.000 3/15552 370.0 2.142 2.142 0.682 0.000 0.000 0.000 3/15552 380.0 2.085 2.085 0.663 0.000 0.000 0.000 3/15552 390.0 2.030 2.030 0.646 0.000 0.000 0.000 3/15552 400.0 1.978 1.978 0.629 0.000 0.000 0.000 3/15552 410.0 1.929 1.929 0.614 0.000 0.000 0.000 3/15552 420.0 1.882 1.882 0.599 0.000 0.000 0.000 3/15552 430.0 1.837 1.837 0.585 0.000 0.000 0.000 3/15552 440.0 1.795 1.795 0.571 0.000 0.000 0.000 3/15552 450.0 1.754 1.754 0.558 0.000 0.000 0.000 3/15552 460.0 1.715 1.715 0.546 0.000 0.000 0.000 3/15552 470.0 1.678 1.678 0.534 0.000 0.000 0.000 3/15552 480.0 1.643 1.643 0.523 0.000 0.000 0.000 3/15552 490.0 1.609 1.609 0.512 0.000 0.000 0.000 3/15552 500.0 1.576 1.576 0.501 0.000 0.000 0.000 3/15552 510.0 1.545 1.545 0.491 0.000 0.000 0.000 3/15552 520.0 1.515 1.515 0.482 0.000 0.000 0.000 3/15552 530.0 1.486 1.486 0.473 0.000 0.000 0.000 3/15552 540.0 1.458 1.458 0.464 0.000 0.000 0.000 3/15552 550.0 1.431 1.431 0.455 0.000 0.000 0.000 3/15552 560.0 1.406 1.406 0.447 0.000 0.000 0.000 3/15552 570.0 1.381 1.381 0.439 0.000 0.000 0.000 3/15552 580.0 1.357 1.357 0.432 0.000 0.000 0.000 3/15552 590.0 1.333 1.333 0.424 0.000 0.000 0.000 3/15552 600.0 1.311 1.311 0.417 0.000 0.000 0.000 3/15552 610.0 1.289 1.289 0.410 0.000 0.000 0.000 3/15552 620.0 1.268 1.268 0.403 0.000 0.000 0.000 3/15552 630.0 1.248 1.248 0.397 0.000 0.000 0.000 3/15552 640.0 1.229 1.229 0.391 0.000 0.000 0.000 3/15552 650.0 1.210 1.210 0.385 0.000 0.000 0.000 3/15552 660.0 1.191 1.191 0.379 0.000 0.000 0.000 3/15552 670.0 1.173 1.173 0.373 0.000 0.000 0.000 3/15552 680.0 1.156 1.156 0.368 0.000 0.000 0.000 3/15552 690.0 1.139 1.139 0.362 0.000 0.000 0.000 3/15552 700.0 1.123 1.123 0.357 0.000 0.000 0.000 3/15552 710.0 1.107 1.107 0.352 0.000 0.000 0.000 3/15552 720.0 1.091 1.091 0.347 0.000 0.000 0.000 3/15552 730.0 1.076 1.076 0.342 0.000 0.000 0.000 3/15552 740.0 1.062 1.062 0.338 0.000 0.000 0.000 3/15552 750.0 1.047 1.047 0.333 0.000 0.000 0.000 3/15552 760.0 1.034 1.034 0.329 0.000 0.000 0.000 3/15552 770.0 1.020 1.020 0.324 0.000 0.000 0.000 3/15552 780.0 1.007 1.007 0.320 0.000 0.000 0.000 3/15552 790.0 0.994 0.994 0.316 0.000 0.000 0.000 3/15552 800.0 0.982 0.982 0.312 0.000 0.000 0.000 3/15552 810.0 0.969 0.969 0.308 0.000 0.000 0.000 3/15552 820.0 0.958 0.958 0.305 0.000 0.000 0.000 3/15552 830.0 0.946 0.946 0.301 0.000 0.000 0.000 3/15552 840.0 0.935 0.935 0.297 0.000 0.000 0.000 3/15552 850.0 0.924 0.924 0.294 0.000 0.000 0.000 3/15552 860.0 0.913 0.913 0.290 0.000 0.000 0.000 3/15552 870.0 0.902 0.902 0.287 0.000 0.000 0.000 3/15552 880.0 0.892 0.892 0.284 0.000 0.000 0.000 3/15552 890.0 0.882 0.882 0.281 0.000 0.000 0.000 3/15552 900.0 0.872 0.872 0.277 0.000 0.000 0.000 3/15552 910.0 0.863 0.863 0.274 0.000 0.000 0.000 3/15552 920.0 0.853 0.853 0.271 0.000 0.000 0.000 3/15552 930.0 0.844 0.844 0.268 0.000 0.000 0.000 3/15552 940.0 0.835 0.835 0.266 0.000 0.000 0.000 3/15552 950.0 0.826 0.826 0.263 0.000 0.000 0.000 3/15552 960.0 0.818 0.818 0.260 0.000 0.000 0.000 3/15552 970.0 0.809 0.809 0.257 0.000 0.000 0.000 3/15552 980.0 0.801 0.801 0.255 0.000 0.000 0.000 3/15552 990.0 0.793 0.793 0.252 0.000 0.000 0.000 3/15552 1000.0 0.785 0.785 0.250 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 09:32:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|