----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:51:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.941866730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.941866730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188490310000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.16017525025169 15.999 2 O 0.50000000000000 0.00000000000000 0.83982474974831 15.999 3 O 0.00000000000000 0.50000000000000 0.83982474974831 15.999 4 O 0.00000000000000 0.50000000000000 0.16017525025169 15.999 *5 Bi 0.50000000000000 0.50000000000000 0.27816677469145 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72183322530855 208.980 *7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.941866730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.941866730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188490310000001 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.16017525025169 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.83982474974831 15.999 > 2 3 O 0.00000000000000 0.50000000000000 0.83982474974831 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.16017525025169 15.999 > 4 *5 Bi 0.50000000000000 0.50000000000000 0.27816677469145 208.980 > 5 6 Bi 0.50000000000000 0.50000000000000 0.72183322530855 208.980 > 6 *7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 7 *8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.825600189999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.825600189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.376980620000001 Atomic positions (fractional): *1 O 0.16666666666667 0.00000000000000 0.08008762512584 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.08008762512584 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.08008762512584 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.08008762512584 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.08008762512584 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.08008762512584 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.08008762512584 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.08008762512584 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.08008762512584 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.58008762512584 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.58008762512584 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.58008762512584 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.58008762512584 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.58008762512584 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.58008762512584 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.58008762512584 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.58008762512584 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.58008762512584 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41991237487416 15.999 > 2 20 O 0.50000000000000 0.00000000000000 0.41991237487416 15.999 > 2 21 O 0.83333333333333 0.00000000000000 0.41991237487416 15.999 > 2 22 O 0.16666666666667 0.33333333333333 0.41991237487416 15.999 > 2 23 O 0.50000000000000 0.33333333333333 0.41991237487416 15.999 > 2 24 O 0.83333333333333 0.33333333333333 0.41991237487416 15.999 > 2 25 O 0.16666666666667 0.66666666666667 0.41991237487416 15.999 > 2 26 O 0.50000000000000 0.66666666666667 0.41991237487416 15.999 > 2 27 O 0.83333333333333 0.66666666666667 0.41991237487416 15.999 > 2 28 O 0.16666666666667 0.00000000000000 0.91991237487416 15.999 > 2 29 O 0.50000000000000 0.00000000000000 0.91991237487416 15.999 > 2 30 O 0.83333333333333 0.00000000000000 0.91991237487416 15.999 > 2 31 O 0.16666666666667 0.33333333333333 0.91991237487416 15.999 > 2 32 O 0.50000000000000 0.33333333333333 0.91991237487416 15.999 > 2 33 O 0.83333333333333 0.33333333333333 0.91991237487416 15.999 > 2 34 O 0.16666666666667 0.66666666666667 0.91991237487416 15.999 > 2 35 O 0.50000000000000 0.66666666666667 0.91991237487416 15.999 > 2 36 O 0.83333333333333 0.66666666666667 0.91991237487416 15.999 > 2 37 O 0.00000000000000 0.16666666666667 0.41991237487416 15.999 > 3 38 O 0.33333333333333 0.16666666666667 0.41991237487416 15.999 > 3 39 O 0.66666666666667 0.16666666666667 0.41991237487416 15.999 > 3 40 O 0.00000000000000 0.50000000000000 0.41991237487416 15.999 > 3 41 O 0.33333333333333 0.50000000000000 0.41991237487416 15.999 > 3 42 O 0.66666666666667 0.50000000000000 0.41991237487416 15.999 > 3 43 O 0.00000000000000 0.83333333333333 0.41991237487416 15.999 > 3 44 O 0.33333333333333 0.83333333333333 0.41991237487416 15.999 > 3 45 O 0.66666666666667 0.83333333333333 0.41991237487416 15.999 > 3 46 O 0.00000000000000 0.16666666666667 0.91991237487416 15.999 > 3 47 O 0.33333333333333 0.16666666666667 0.91991237487416 15.999 > 3 48 O 0.66666666666667 0.16666666666667 0.91991237487416 15.999 > 3 49 O 0.00000000000000 0.50000000000000 0.91991237487416 15.999 > 3 50 O 0.33333333333333 0.50000000000000 0.91991237487416 15.999 > 3 51 O 0.66666666666667 0.50000000000000 0.91991237487416 15.999 > 3 52 O 0.00000000000000 0.83333333333333 0.91991237487416 15.999 > 3 53 O 0.33333333333333 0.83333333333333 0.91991237487416 15.999 > 3 54 O 0.66666666666667 0.83333333333333 0.91991237487416 15.999 > 3 55 O 0.00000000000000 0.16666666666667 0.08008762512584 15.999 > 4 56 O 0.33333333333333 0.16666666666667 0.08008762512584 15.999 > 4 57 O 0.66666666666667 0.16666666666667 0.08008762512584 15.999 > 4 58 O 0.00000000000000 0.50000000000000 0.08008762512584 15.999 > 4 59 O 0.33333333333333 0.50000000000000 0.08008762512584 15.999 > 4 60 O 0.66666666666667 0.50000000000000 0.08008762512584 15.999 > 4 61 O 0.00000000000000 0.83333333333333 0.08008762512584 15.999 > 4 62 O 0.33333333333333 0.83333333333333 0.08008762512584 15.999 > 4 63 O 0.66666666666667 0.83333333333333 0.08008762512584 15.999 > 4 64 O 0.00000000000000 0.16666666666667 0.58008762512584 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.58008762512584 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.58008762512584 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.58008762512584 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.58008762512584 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.58008762512584 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.58008762512584 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.58008762512584 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.58008762512584 15.999 > 4 *73 Bi 0.16666666666667 0.16666666666667 0.13908338734572 208.980 > 5 74 Bi 0.50000000000000 0.16666666666667 0.13908338734572 208.980 > 5 75 Bi 0.83333333333333 0.16666666666667 0.13908338734572 208.980 > 5 76 Bi 0.16666666666667 0.50000000000000 0.13908338734572 208.980 > 5 77 Bi 0.50000000000000 0.50000000000000 0.13908338734572 208.980 > 5 78 Bi 0.83333333333333 0.50000000000000 0.13908338734572 208.980 > 5 79 Bi 0.16666666666667 0.83333333333333 0.13908338734572 208.980 > 5 80 Bi 0.50000000000000 0.83333333333333 0.13908338734572 208.980 > 5 81 Bi 0.83333333333333 0.83333333333333 0.13908338734572 208.980 > 5 82 Bi 0.16666666666667 0.16666666666667 0.63908338734572 208.980 > 5 83 Bi 0.50000000000000 0.16666666666667 0.63908338734572 208.980 > 5 84 Bi 0.83333333333333 0.16666666666667 0.63908338734572 208.980 > 5 85 Bi 0.16666666666667 0.50000000000000 0.63908338734572 208.980 > 5 86 Bi 0.50000000000000 0.50000000000000 0.63908338734572 208.980 > 5 87 Bi 0.83333333333333 0.50000000000000 0.63908338734572 208.980 > 5 88 Bi 0.16666666666667 0.83333333333333 0.63908338734572 208.980 > 5 89 Bi 0.50000000000000 0.83333333333333 0.63908338734572 208.980 > 5 90 Bi 0.83333333333333 0.83333333333333 0.63908338734572 208.980 > 5 91 Bi 0.16666666666667 0.16666666666667 0.36091661265428 208.980 > 6 92 Bi 0.50000000000000 0.16666666666667 0.36091661265428 208.980 > 6 93 Bi 0.83333333333333 0.16666666666667 0.36091661265428 208.980 > 6 94 Bi 0.16666666666667 0.50000000000000 0.36091661265428 208.980 > 6 95 Bi 0.50000000000000 0.50000000000000 0.36091661265428 208.980 > 6 96 Bi 0.83333333333333 0.50000000000000 0.36091661265428 208.980 > 6 97 Bi 0.16666666666667 0.83333333333333 0.36091661265428 208.980 > 6 98 Bi 0.50000000000000 0.83333333333333 0.36091661265428 208.980 > 6 99 Bi 0.83333333333333 0.83333333333333 0.36091661265428 208.980 > 6 100 Bi 0.16666666666667 0.16666666666667 0.86091661265428 208.980 > 6 101 Bi 0.50000000000000 0.16666666666667 0.86091661265428 208.980 > 6 102 Bi 0.83333333333333 0.16666666666667 0.86091661265428 208.980 > 6 103 Bi 0.16666666666667 0.50000000000000 0.86091661265428 208.980 > 6 104 Bi 0.50000000000000 0.50000000000000 0.86091661265428 208.980 > 6 105 Bi 0.83333333333333 0.50000000000000 0.86091661265428 208.980 > 6 106 Bi 0.16666666666667 0.83333333333333 0.86091661265428 208.980 > 6 107 Bi 0.50000000000000 0.83333333333333 0.86091661265428 208.980 > 6 108 Bi 0.83333333333333 0.83333333333333 0.86091661265428 208.980 > 6 *109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 7 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 7 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 7 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 7 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 7 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 7 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 7 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 7 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 7 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 7 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 7 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 7 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 7 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 7 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 7 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 7 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 7 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 7 *127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 8 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 8 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 8 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 8 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 8 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 8 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 8 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 8 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 8 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 8 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 8 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 8 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 8 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 8 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 8 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 8 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 8 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8146433 0.0000000 0.0000000 0.0000000 6.8146433 0.0000000 0.0000000 0.0000000 5.6056542 -------------------------- Born effective charges -------------------------- 1 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 2 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 3 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 4 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 5 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 6 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 7 Pr 3.7895244 0.0000000 0.0000000 0.0000000 3.7895244 0.0000000 0.0000000 0.0000000 5.6329384 8 Br -2.0752457 0.0000000 0.0000000 0.0000000 -2.0752457 0.0000000 0.0000000 0.0000000 -1.7039114 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.349 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.361 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 428 Number of blocks in projector: 428 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 99 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 37 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (428, 419), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (37, 37), data: True |-- (99, 95), data: True |-- (124, 124), data: True |-- (164, 159), 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 10:51:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.941866730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.941866730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188490310000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.16017525025169 15.999 2 O 0.50000000000000 0.00000000000000 0.83982474974831 15.999 3 O 0.00000000000000 0.50000000000000 0.83982474974831 15.999 4 O 0.00000000000000 0.50000000000000 0.16017525025169 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27816677469145 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72183322530855 208.980 7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.825600189999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.825600189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.376980620000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.08008762512584 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.08008762512584 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.08008762512584 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.08008762512584 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.08008762512584 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.08008762512584 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.08008762512584 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.08008762512584 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.08008762512584 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.58008762512584 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.58008762512584 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.58008762512584 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.58008762512584 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.58008762512584 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.58008762512584 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.58008762512584 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.58008762512584 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.58008762512584 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41991237487416 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41991237487416 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41991237487416 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41991237487416 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41991237487416 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41991237487416 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41991237487416 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41991237487416 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41991237487416 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91991237487416 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91991237487416 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91991237487416 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91991237487416 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91991237487416 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91991237487416 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91991237487416 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91991237487416 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91991237487416 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41991237487416 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41991237487416 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41991237487416 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41991237487416 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41991237487416 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41991237487416 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41991237487416 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41991237487416 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41991237487416 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91991237487416 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91991237487416 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91991237487416 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91991237487416 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91991237487416 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91991237487416 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91991237487416 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91991237487416 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91991237487416 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.08008762512584 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.08008762512584 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.08008762512584 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.08008762512584 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.08008762512584 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.08008762512584 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.08008762512584 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.08008762512584 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.08008762512584 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.58008762512584 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.58008762512584 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.58008762512584 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.58008762512584 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.58008762512584 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.58008762512584 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.58008762512584 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.58008762512584 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.58008762512584 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13908338734572 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13908338734572 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13908338734572 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13908338734572 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13908338734572 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13908338734572 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13908338734572 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13908338734572 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13908338734572 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63908338734572 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63908338734572 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63908338734572 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63908338734572 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63908338734572 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63908338734572 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63908338734572 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63908338734572 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63908338734572 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36091661265428 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36091661265428 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36091661265428 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36091661265428 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36091661265428 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36091661265428 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36091661265428 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36091661265428 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36091661265428 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86091661265428 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86091661265428 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86091661265428 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86091661265428 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86091661265428 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86091661265428 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86091661265428 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86091661265428 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86091661265428 208.980 > 91 109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 109 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 109 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 109 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 109 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 109 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 109 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 109 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 109 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 109 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 109 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 109 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 109 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 109 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 109 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 109 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 109 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 109 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8146433 0.0000000 0.0000000 0.0000000 6.8146433 0.0000000 0.0000000 0.0000000 5.6056542 -------------------------- Born effective charges -------------------------- 1 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 2 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 3 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 4 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 5 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 6 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 7 Pr 3.7895244 0.0000000 0.0000000 0.0000000 3.7895244 0.0000000 0.0000000 0.0000000 5.6329384 8 Br -2.0752457 0.0000000 0.0000000 0.0000000 -2.0752457 0.0000000 0.0000000 0.0000000 -1.7039114 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 127, 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 (zxx) 0.00000000 (zxx) 0.00000000 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 10:51:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.941866730000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.941866730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188490310000001 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.16017525025169 15.999 2 O 0.50000000000000 0.00000000000000 0.83982474974831 15.999 3 O 0.00000000000000 0.50000000000000 0.83982474974831 15.999 4 O 0.00000000000000 0.50000000000000 0.16017525025169 15.999 5 Bi 0.50000000000000 0.50000000000000 0.27816677469145 208.980 6 Bi 0.50000000000000 0.50000000000000 0.72183322530855 208.980 7 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 8 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.825600189999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.825600189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.376980620000001 Atomic positions (fractional): 1 O 0.16666666666667 0.00000000000000 0.08008762512584 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.08008762512584 15.999 > 1 3 O 0.83333333333333 0.00000000000000 0.08008762512584 15.999 > 1 4 O 0.16666666666667 0.33333333333333 0.08008762512584 15.999 > 1 5 O 0.50000000000000 0.33333333333333 0.08008762512584 15.999 > 1 6 O 0.83333333333333 0.33333333333333 0.08008762512584 15.999 > 1 7 O 0.16666666666667 0.66666666666667 0.08008762512584 15.999 > 1 8 O 0.50000000000000 0.66666666666667 0.08008762512584 15.999 > 1 9 O 0.83333333333333 0.66666666666667 0.08008762512584 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.58008762512584 15.999 > 1 11 O 0.50000000000000 0.00000000000000 0.58008762512584 15.999 > 1 12 O 0.83333333333333 0.00000000000000 0.58008762512584 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.58008762512584 15.999 > 1 14 O 0.50000000000000 0.33333333333333 0.58008762512584 15.999 > 1 15 O 0.83333333333333 0.33333333333333 0.58008762512584 15.999 > 1 16 O 0.16666666666667 0.66666666666667 0.58008762512584 15.999 > 1 17 O 0.50000000000000 0.66666666666667 0.58008762512584 15.999 > 1 18 O 0.83333333333333 0.66666666666667 0.58008762512584 15.999 > 1 19 O 0.16666666666667 0.00000000000000 0.41991237487416 15.999 > 19 20 O 0.50000000000000 0.00000000000000 0.41991237487416 15.999 > 19 21 O 0.83333333333333 0.00000000000000 0.41991237487416 15.999 > 19 22 O 0.16666666666667 0.33333333333333 0.41991237487416 15.999 > 19 23 O 0.50000000000000 0.33333333333333 0.41991237487416 15.999 > 19 24 O 0.83333333333333 0.33333333333333 0.41991237487416 15.999 > 19 25 O 0.16666666666667 0.66666666666667 0.41991237487416 15.999 > 19 26 O 0.50000000000000 0.66666666666667 0.41991237487416 15.999 > 19 27 O 0.83333333333333 0.66666666666667 0.41991237487416 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.91991237487416 15.999 > 19 29 O 0.50000000000000 0.00000000000000 0.91991237487416 15.999 > 19 30 O 0.83333333333333 0.00000000000000 0.91991237487416 15.999 > 19 31 O 0.16666666666667 0.33333333333333 0.91991237487416 15.999 > 19 32 O 0.50000000000000 0.33333333333333 0.91991237487416 15.999 > 19 33 O 0.83333333333333 0.33333333333333 0.91991237487416 15.999 > 19 34 O 0.16666666666667 0.66666666666667 0.91991237487416 15.999 > 19 35 O 0.50000000000000 0.66666666666667 0.91991237487416 15.999 > 19 36 O 0.83333333333333 0.66666666666667 0.91991237487416 15.999 > 19 37 O 0.00000000000000 0.16666666666667 0.41991237487416 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.41991237487416 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.41991237487416 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.41991237487416 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.41991237487416 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.41991237487416 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.41991237487416 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.41991237487416 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.41991237487416 15.999 > 37 46 O 0.00000000000000 0.16666666666667 0.91991237487416 15.999 > 37 47 O 0.33333333333333 0.16666666666667 0.91991237487416 15.999 > 37 48 O 0.66666666666667 0.16666666666667 0.91991237487416 15.999 > 37 49 O 0.00000000000000 0.50000000000000 0.91991237487416 15.999 > 37 50 O 0.33333333333333 0.50000000000000 0.91991237487416 15.999 > 37 51 O 0.66666666666667 0.50000000000000 0.91991237487416 15.999 > 37 52 O 0.00000000000000 0.83333333333333 0.91991237487416 15.999 > 37 53 O 0.33333333333333 0.83333333333333 0.91991237487416 15.999 > 37 54 O 0.66666666666667 0.83333333333333 0.91991237487416 15.999 > 37 55 O 0.00000000000000 0.16666666666667 0.08008762512584 15.999 > 55 56 O 0.33333333333333 0.16666666666667 0.08008762512584 15.999 > 55 57 O 0.66666666666667 0.16666666666667 0.08008762512584 15.999 > 55 58 O 0.00000000000000 0.50000000000000 0.08008762512584 15.999 > 55 59 O 0.33333333333333 0.50000000000000 0.08008762512584 15.999 > 55 60 O 0.66666666666667 0.50000000000000 0.08008762512584 15.999 > 55 61 O 0.00000000000000 0.83333333333333 0.08008762512584 15.999 > 55 62 O 0.33333333333333 0.83333333333333 0.08008762512584 15.999 > 55 63 O 0.66666666666667 0.83333333333333 0.08008762512584 15.999 > 55 64 O 0.00000000000000 0.16666666666667 0.58008762512584 15.999 > 55 65 O 0.33333333333333 0.16666666666667 0.58008762512584 15.999 > 55 66 O 0.66666666666667 0.16666666666667 0.58008762512584 15.999 > 55 67 O 0.00000000000000 0.50000000000000 0.58008762512584 15.999 > 55 68 O 0.33333333333333 0.50000000000000 0.58008762512584 15.999 > 55 69 O 0.66666666666667 0.50000000000000 0.58008762512584 15.999 > 55 70 O 0.00000000000000 0.83333333333333 0.58008762512584 15.999 > 55 71 O 0.33333333333333 0.83333333333333 0.58008762512584 15.999 > 55 72 O 0.66666666666667 0.83333333333333 0.58008762512584 15.999 > 55 73 Bi 0.16666666666667 0.16666666666667 0.13908338734572 208.980 > 73 74 Bi 0.50000000000000 0.16666666666667 0.13908338734572 208.980 > 73 75 Bi 0.83333333333333 0.16666666666667 0.13908338734572 208.980 > 73 76 Bi 0.16666666666667 0.50000000000000 0.13908338734572 208.980 > 73 77 Bi 0.50000000000000 0.50000000000000 0.13908338734572 208.980 > 73 78 Bi 0.83333333333333 0.50000000000000 0.13908338734572 208.980 > 73 79 Bi 0.16666666666667 0.83333333333333 0.13908338734572 208.980 > 73 80 Bi 0.50000000000000 0.83333333333333 0.13908338734572 208.980 > 73 81 Bi 0.83333333333333 0.83333333333333 0.13908338734572 208.980 > 73 82 Bi 0.16666666666667 0.16666666666667 0.63908338734572 208.980 > 73 83 Bi 0.50000000000000 0.16666666666667 0.63908338734572 208.980 > 73 84 Bi 0.83333333333333 0.16666666666667 0.63908338734572 208.980 > 73 85 Bi 0.16666666666667 0.50000000000000 0.63908338734572 208.980 > 73 86 Bi 0.50000000000000 0.50000000000000 0.63908338734572 208.980 > 73 87 Bi 0.83333333333333 0.50000000000000 0.63908338734572 208.980 > 73 88 Bi 0.16666666666667 0.83333333333333 0.63908338734572 208.980 > 73 89 Bi 0.50000000000000 0.83333333333333 0.63908338734572 208.980 > 73 90 Bi 0.83333333333333 0.83333333333333 0.63908338734572 208.980 > 73 91 Bi 0.16666666666667 0.16666666666667 0.36091661265428 208.980 > 91 92 Bi 0.50000000000000 0.16666666666667 0.36091661265428 208.980 > 91 93 Bi 0.83333333333333 0.16666666666667 0.36091661265428 208.980 > 91 94 Bi 0.16666666666667 0.50000000000000 0.36091661265428 208.980 > 91 95 Bi 0.50000000000000 0.50000000000000 0.36091661265428 208.980 > 91 96 Bi 0.83333333333333 0.50000000000000 0.36091661265428 208.980 > 91 97 Bi 0.16666666666667 0.83333333333333 0.36091661265428 208.980 > 91 98 Bi 0.50000000000000 0.83333333333333 0.36091661265428 208.980 > 91 99 Bi 0.83333333333333 0.83333333333333 0.36091661265428 208.980 > 91 100 Bi 0.16666666666667 0.16666666666667 0.86091661265428 208.980 > 91 101 Bi 0.50000000000000 0.16666666666667 0.86091661265428 208.980 > 91 102 Bi 0.83333333333333 0.16666666666667 0.86091661265428 208.980 > 91 103 Bi 0.16666666666667 0.50000000000000 0.86091661265428 208.980 > 91 104 Bi 0.50000000000000 0.50000000000000 0.86091661265428 208.980 > 91 105 Bi 0.83333333333333 0.50000000000000 0.86091661265428 208.980 > 91 106 Bi 0.16666666666667 0.83333333333333 0.86091661265428 208.980 > 91 107 Bi 0.50000000000000 0.83333333333333 0.86091661265428 208.980 > 91 108 Bi 0.83333333333333 0.83333333333333 0.86091661265428 208.980 > 91 109 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 109 110 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 109 111 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 109 112 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 109 113 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 109 114 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 109 115 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 109 116 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 109 117 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 109 118 Pr 0.00000000000000 0.00000000000000 0.50000000000000 140.908 > 109 119 Pr 0.33333333333333 0.00000000000000 0.50000000000000 140.908 > 109 120 Pr 0.66666666666667 0.00000000000000 0.50000000000000 140.908 > 109 121 Pr 0.00000000000000 0.33333333333333 0.50000000000000 140.908 > 109 122 Pr 0.33333333333333 0.33333333333333 0.50000000000000 140.908 > 109 123 Pr 0.66666666666667 0.33333333333333 0.50000000000000 140.908 > 109 124 Pr 0.00000000000000 0.66666666666667 0.50000000000000 140.908 > 109 125 Pr 0.33333333333333 0.66666666666667 0.50000000000000 140.908 > 109 126 Pr 0.66666666666667 0.66666666666667 0.50000000000000 140.908 > 109 127 Br 0.00000000000000 0.00000000000000 0.25000000000000 79.904 > 127 128 Br 0.33333333333333 0.00000000000000 0.25000000000000 79.904 > 127 129 Br 0.66666666666667 0.00000000000000 0.25000000000000 79.904 > 127 130 Br 0.00000000000000 0.33333333333333 0.25000000000000 79.904 > 127 131 Br 0.33333333333333 0.33333333333333 0.25000000000000 79.904 > 127 132 Br 0.66666666666667 0.33333333333333 0.25000000000000 79.904 > 127 133 Br 0.00000000000000 0.66666666666667 0.25000000000000 79.904 > 127 134 Br 0.33333333333333 0.66666666666667 0.25000000000000 79.904 > 127 135 Br 0.66666666666667 0.66666666666667 0.25000000000000 79.904 > 127 136 Br 0.00000000000000 0.00000000000000 0.75000000000000 79.904 > 127 137 Br 0.33333333333333 0.00000000000000 0.75000000000000 79.904 > 127 138 Br 0.66666666666667 0.00000000000000 0.75000000000000 79.904 > 127 139 Br 0.00000000000000 0.33333333333333 0.75000000000000 79.904 > 127 140 Br 0.33333333333333 0.33333333333333 0.75000000000000 79.904 > 127 141 Br 0.66666666666667 0.33333333333333 0.75000000000000 79.904 > 127 142 Br 0.00000000000000 0.66666666666667 0.75000000000000 79.904 > 127 143 Br 0.33333333333333 0.66666666666667 0.75000000000000 79.904 > 127 144 Br 0.66666666666667 0.66666666666667 0.75000000000000 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8146433 0.0000000 0.0000000 0.0000000 6.8146433 0.0000000 0.0000000 0.0000000 5.6056542 -------------------------- Born effective charges -------------------------- 1 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 2 O -2.1895334 0.0000000 0.0000000 0.0000000 -4.0265966 0.0000000 0.0000000 0.0000000 -2.3026890 3 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 4 O -4.0265966 0.0000000 0.0000000 0.0000000 -2.1895334 0.0000000 0.0000000 0.0000000 -2.3026890 5 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 6 Bi 5.3589907 0.0000000 0.0000000 0.0000000 5.3589907 0.0000000 0.0000000 0.0000000 2.6408645 7 Pr 3.7895244 0.0000000 0.0000000 0.0000000 3.7895244 0.0000000 0.0000000 0.0000000 5.6329384 8 Br -2.0752457 0.0000000 0.0000000 0.0000000 -2.0752457 0.0000000 0.0000000 0.0000000 -1.7039114 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxx) 0.00000000 (zxx) 0.00000000 (zxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] 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: 0.79, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 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 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 12.044 ( 0.000 0.000 0.000) 0.000 12.110 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 13.254 ( 0.000 0.000 0.000) 0.000 13.254 ( 0.000 0.000 0.000) 0.000 15.396 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 16.357 0.000 0.000) 16.357 0.566 ( 27.770 0.000 0.000) 27.770 0.860 ( 42.880 0.000 0.000) 42.880 1.733 ( 2.522 0.000 0.000) 2.522 1.847 ( 13.095 0.000 0.000) 13.095 1.887 ( 1.257 0.000 0.000) 1.257 2.426 ( 1.692 0.000 0.000) 1.692 2.447 ( -0.255 0.000 0.000) 0.255 3.245 ( -0.527 0.000 0.000) 0.527 3.269 ( -3.355 0.000 0.000) 3.355 3.663 ( 16.624 0.000 0.000) 16.624 5.858 ( -9.632 0.000 0.000) 9.632 8.506 ( 12.013 0.000 0.000) 12.013 8.887 ( 11.007 0.000 0.000) 11.007 8.892 ( 8.592 0.000 0.000) 8.592 9.372 ( 1.831 0.000 0.000) 1.831 11.856 ( -1.383 0.000 0.000) 1.383 12.045 ( 0.646 0.000 0.000) 0.646 12.099 ( -1.210 0.000 0.000) 1.210 12.902 ( -2.588 0.000 0.000) 2.588 13.216 ( -3.859 0.000 0.000) 3.859 13.319 ( 6.528 0.000 0.000) 6.528 15.191 ( -6.242 0.000 0.000) 6.242 15.358 ( -4.085 0.000 0.000) 4.085 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 20.714 0.000 0.000) 20.714 1.065 ( 23.029 0.000 0.000) 23.029 1.646 ( 36.741 0.000 0.000) 36.741 1.796 ( 3.719 0.000 0.000) 3.719 1.921 ( 2.166 0.000 0.000) 2.166 2.145 ( 15.046 0.000 0.000) 15.046 2.461 ( 2.846 0.000 0.000) 2.846 2.463 ( 1.714 0.000 0.000) 1.714 3.230 ( -1.029 0.000 0.000) 1.029 3.243 ( 1.238 0.000 0.000) 1.238 4.057 ( 23.012 0.000 0.000) 23.012 5.633 ( -12.209 0.000 0.000) 12.209 8.841 ( 21.768 0.000 0.000) 21.768 8.924 ( -6.976 0.000 0.000) 6.976 9.195 ( 20.126 0.000 0.000) 20.126 9.560 ( 17.575 0.000 0.000) 17.575 11.794 ( -4.721 0.000 0.000) 4.721 12.055 ( -3.531 0.000 0.000) 3.531 12.085 ( 3.303 0.000 0.000) 3.303 12.826 ( -5.215 0.000 0.000) 5.215 13.104 ( -7.711 0.000 0.000) 7.711 13.498 ( 11.341 0.000 0.000) 11.341 15.032 ( -9.557 0.000 0.000) 9.557 15.235 ( -8.276 0.000 0.000) 8.276 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 21.668 0.000 0.000) 21.668 1.458 ( 17.241 0.000 0.000) 17.241 1.868 ( 3.510 0.000 0.000) 3.510 1.967 ( 2.504 0.000 0.000) 2.504 2.243 ( 22.896 0.000 0.000) 22.896 2.321 ( 3.186 0.000 0.000) 3.186 2.482 ( 0.317 0.000 0.000) 0.317 2.630 ( 13.427 0.000 0.000) 13.427 3.206 ( -1.413 0.000 0.000) 1.413 3.354 ( 11.241 0.000 0.000) 11.241 4.528 ( 24.337 0.000 0.000) 24.337 5.416 ( -9.460 0.000 0.000) 9.460 8.688 ( -15.618 0.000 0.000) 15.618 9.329 ( 27.506 0.000 0.000) 27.506 9.652 ( 26.105 0.000 0.000) 26.105 9.953 ( 20.726 0.000 0.000) 20.726 11.690 ( -5.431 0.000 0.000) 5.431 11.961 ( -5.972 0.000 0.000) 5.972 12.157 ( 3.563 0.000 0.000) 3.563 12.698 ( -7.869 0.000 0.000) 7.869 12.916 ( -11.539 0.000 0.000) 11.539 13.735 ( 12.250 0.000 0.000) 12.250 14.833 ( -10.534 0.000 0.000) 10.534 15.048 ( -10.564 0.000 0.000) 10.564 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 20.626 0.000 0.000) 20.626 1.740 ( 11.780 0.000 0.000) 11.780 1.928 ( 2.574 0.000 0.000) 2.574 2.014 ( 2.197 0.000 0.000) 2.197 2.355 ( 1.270 0.000 0.000) 1.270 2.425 ( -1.616 0.000 0.000) 1.616 2.580 ( 8.612 0.000 0.000) 8.612 2.869 ( 9.486 0.000 0.000) 9.486 3.177 ( -1.524 0.000 0.000) 1.524 3.675 ( 19.832 0.000 0.000) 19.832 4.977 ( 21.091 0.000 0.000) 21.091 5.280 ( -4.262 0.000 0.000) 4.262 8.358 ( -17.303 0.000 0.000) 17.303 9.882 ( 28.382 0.000 0.000) 28.382 10.191 ( 28.561 0.000 0.000) 28.561 10.329 ( 17.235 0.000 0.000) 17.235 11.598 ( -3.808 0.000 0.000) 3.808 11.833 ( -6.781 0.000 0.000) 6.781 12.211 ( 1.837 0.000 0.000) 1.837 12.520 ( -10.286 0.000 0.000) 10.286 12.654 ( -15.239 0.000 0.000) 15.239 13.952 ( 9.548 0.000 0.000) 9.548 14.634 ( -9.462 0.000 0.000) 9.462 14.840 ( -10.295 0.000 0.000) 10.295 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 16.087 0.000 0.000) 16.087 1.923 ( 7.094 0.000 0.000) 7.094 1.968 ( 1.489 0.000 0.000) 1.489 2.049 ( 1.247 0.000 0.000) 1.247 2.375 ( -2.738 0.000 0.000) 2.738 2.385 ( 1.990 0.000 0.000) 1.990 2.694 ( 3.593 0.000 0.000) 3.593 2.982 ( 2.258 0.000 0.000) 2.258 3.149 ( -1.214 0.000 0.000) 1.214 4.045 ( 16.399 0.000 0.000) 16.399 5.241 ( -0.221 0.000 0.000) 0.221 5.327 ( 14.265 0.000 0.000) 14.265 8.048 ( -13.605 0.000 0.000) 13.605 10.401 ( 23.764 0.000 0.000) 23.764 10.611 ( 11.367 0.000 0.000) 11.367 10.744 ( 27.435 0.000 0.000) 27.435 11.546 ( -1.541 0.000 0.000) 1.541 11.711 ( -5.351 0.000 0.000) 5.351 12.227 ( -0.088 0.000 0.000) 0.088 12.306 ( -11.183 0.000 0.000) 11.183 12.325 ( -18.211 0.000 0.000) 18.211 14.099 ( 5.504 0.000 0.000) 5.504 14.478 ( -6.235 0.000 0.000) 6.235 14.660 ( -7.788 0.000 0.000) 7.788 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 0.479 0.000 0.000) 0.479 2.022 ( 3.193 0.000 0.000) 3.193 2.052 ( 5.816 0.000 0.000) 5.816 2.058 ( -0.412 0.000 0.000) 0.412 2.334 ( -1.155 0.000 0.000) 1.155 2.431 ( 2.092 0.000 0.000) 2.092 2.737 ( 1.019 0.000 0.000) 1.019 2.985 ( -0.832 0.000 0.000) 0.832 3.132 ( -0.470 0.000 0.000) 0.470 4.272 ( 6.130 0.000 0.000) 6.130 5.249 ( 0.458 0.000 0.000) 0.458 5.519 ( 5.042 0.000 0.000) 5.042 7.858 ( -5.204 0.000 0.000) 5.204 10.755 ( 10.619 0.000 0.000) 10.619 10.763 ( 4.024 0.000 0.000) 4.024 11.217 ( 18.230 0.000 0.000) 18.230 11.531 ( -0.233 0.000 0.000) 0.233 11.636 ( -2.061 0.000 0.000) 2.061 11.976 ( -14.945 0.000 0.000) 14.945 12.122 ( -6.132 0.000 0.000) 6.132 12.219 ( -0.427 0.000 0.000) 0.427 14.169 ( 1.724 0.000 0.000) 1.724 14.398 ( -2.012 0.000 0.000) 2.012 14.551 ( -3.052 0.000 0.000) 3.052 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 12.505 12.505 0.000) 17.685 0.563 ( 13.930 13.930 0.000) 19.699 1.288 ( 29.043 29.043 0.000) 41.073 1.871 ( 7.644 7.644 0.000) 10.810 1.871 ( 7.712 7.712 0.000) 10.906 1.908 ( 1.971 1.971 0.000) 2.787 2.442 ( -0.377 -0.377 0.000) 0.534 2.482 ( 3.954 3.954 0.000) 5.591 3.154 ( -4.815 -4.815 0.000) 6.809 3.433 ( 8.980 8.980 0.000) 12.699 3.712 ( 8.459 8.459 0.000) 11.963 5.779 ( -7.603 -7.603 0.000) 10.753 8.396 ( 0.393 0.393 0.000) 0.555 8.667 ( -5.633 -5.633 0.000) 7.966 9.287 ( 21.257 21.257 0.000) 30.062 9.339 ( -1.887 -1.887 0.000) 2.668 11.960 ( -4.594 -4.594 0.000) 6.497 11.968 ( 4.889 4.889 0.000) 6.914 12.105 ( 0.341 0.341 0.000) 0.483 12.801 ( -6.374 -6.374 0.000) 9.014 13.111 ( -7.293 -7.293 0.000) 10.314 13.447 ( 9.606 9.606 0.000) 13.585 15.191 ( -5.435 -5.435 0.000) 7.686 15.411 ( 3.235 3.235 0.000) 4.575 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 19.262 8.364 0.000) 21.000 0.983 ( 24.214 -2.320 0.000) 24.325 1.821 ( 21.780 13.256 0.000) 25.496 1.932 ( 3.679 12.798 0.000) 13.316 1.974 ( 7.071 4.234 0.000) 8.242 2.169 ( 15.123 2.481 0.000) 15.325 2.450 ( 2.502 -0.967 0.000) 2.683 2.554 ( 3.256 8.425 0.000) 9.032 3.088 ( -1.587 -4.140 0.000) 4.433 3.529 ( 3.069 18.641 0.000) 18.892 4.042 ( 22.627 -0.974 0.000) 22.648 5.590 ( -10.950 -4.466 0.000) 11.825 8.595 ( 17.944 -17.606 0.000) 25.139 8.643 ( 1.192 -18.522 0.000) 18.560 9.253 ( -3.375 0.169 0.000) 3.379 9.746 ( 23.003 14.739 0.000) 27.320 11.808 ( -8.335 -2.431 0.000) 8.683 12.090 ( 5.405 2.445 0.000) 5.933 12.099 ( -1.291 4.268 0.000) 4.459 12.677 ( -6.856 -11.759 0.000) 13.611 12.952 ( -9.092 -12.138 0.000) 15.165 13.667 ( 12.611 13.799 0.000) 18.694 15.028 ( -9.967 -3.355 0.000) 10.516 15.400 ( -3.998 13.933 0.000) 14.495 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 21.002 6.373 0.000) 21.948 1.422 ( 20.001 -1.983 0.000) 20.099 1.987 ( 3.412 3.373 0.000) 4.798 2.007 ( 3.770 13.011 0.000) 13.546 2.282 ( 15.068 1.445 0.000) 15.137 2.335 ( 2.444 1.359 0.000) 2.796 2.603 ( 1.945 10.815 0.000) 10.989 2.627 ( 14.097 -0.206 0.000) 14.099 3.093 ( 1.685 -3.482 0.000) 3.868 3.627 ( 8.251 20.113 0.000) 21.740 4.515 ( 24.683 -1.044 0.000) 24.705 5.385 ( -9.253 -3.112 0.000) 9.762 8.593 ( -8.415 -11.265 0.000) 14.062 9.034 ( 25.929 -25.731 0.000) 36.529 9.304 ( 10.380 -19.902 0.000) 22.446 10.170 ( 20.034 9.016 0.000) 21.969 11.649 ( -7.616 -6.152 0.000) 9.791 12.046 ( -4.142 8.224 0.000) 9.208 12.173 ( 2.781 2.067 0.000) 3.465 12.522 ( -8.980 -14.502 0.000) 17.057 12.753 ( -11.354 -14.151 0.000) 18.143 13.922 ( 12.976 16.326 0.000) 20.854 14.829 ( -9.982 -1.249 0.000) 10.059 15.279 ( -7.901 19.802 0.000) 21.320 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 20.292 5.496 0.000) 21.023 1.752 ( 13.711 1.546 0.000) 13.798 2.044 ( 2.538 3.423 0.000) 4.261 2.075 ( 3.192 13.734 0.000) 14.100 2.361 ( 1.109 0.610 0.000) 1.265 2.446 ( 2.335 0.584 0.000) 2.407 2.654 ( 3.574 7.335 0.000) 8.159 2.873 ( 9.696 0.601 0.000) 9.714 3.125 ( 0.981 -2.492 0.000) 2.678 3.867 ( 15.424 16.979 0.000) 22.939 4.971 ( 21.404 -0.460 0.000) 21.409 5.249 ( -4.458 -3.191 0.000) 5.482 8.347 ( -14.909 -1.746 0.000) 15.010 9.570 ( 28.290 -29.091 0.000) 40.578 9.618 ( 19.971 -36.952 0.000) 42.003 10.515 ( 15.041 0.253 0.000) 15.043 11.522 ( -5.234 -9.574 0.000) 10.911 11.944 ( -6.111 9.227 0.000) 11.068 12.162 ( -6.183 -6.459 0.000) 8.941 12.354 ( -6.137 -11.036 0.000) 12.628 12.514 ( -12.722 -11.417 0.000) 17.094 14.152 ( 10.168 17.924 0.000) 20.607 14.653 ( -7.816 1.872 0.000) 8.037 15.113 ( -8.628 23.266 0.000) 24.815 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 15.930 5.429 0.000) 16.830 1.961 ( 7.921 3.937 0.000) 8.845 2.084 ( 1.537 3.715 0.000) 4.020 2.129 ( 2.226 14.677 0.000) 14.845 2.389 ( 1.965 0.447 0.000) 2.016 2.440 ( -1.600 5.217 0.000) 5.457 2.721 ( 2.791 3.225 0.000) 4.266 2.987 ( 2.156 0.707 0.000) 2.269 3.130 ( -0.193 -1.297 0.000) 1.311 4.168 ( 13.888 11.950 0.000) 18.321 5.207 ( -0.342 -3.563 0.000) 3.580 5.326 ( 14.475 0.002 0.000) 14.475 8.068 ( -12.592 1.803 0.000) 12.721 10.029 ( 21.037 -41.430 0.000) 46.465 10.110 ( 26.201 -28.156 0.000) 38.461 10.737 ( 7.109 -13.597 0.000) 15.343 11.448 ( -2.270 -13.954 0.000) 14.137 11.818 ( -6.399 4.627 0.000) 7.897 11.921 ( -16.194 -19.909 0.000) 25.663 12.279 ( -10.655 -0.340 0.000) 10.660 12.301 ( -1.024 -3.683 0.000) 3.823 14.310 ( 5.982 19.038 0.000) 19.956 14.531 ( -4.567 5.340 0.000) 7.026 14.960 ( -6.629 25.507 0.000) 26.354 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 3.235 4.591 0.000) 5.616 2.098 ( 6.513 7.307 0.000) 9.789 2.099 ( -0.139 4.217 0.000) 4.219 2.154 ( -0.084 13.492 0.000) 13.492 2.412 ( -0.874 6.902 0.000) 6.957 2.437 ( 2.310 0.738 0.000) 2.425 2.758 ( 0.972 2.546 0.000) 2.725 2.987 ( -1.010 0.322 0.000) 1.060 3.125 ( -0.218 -0.680 0.000) 0.715 4.364 ( 5.384 9.249 0.000) 10.702 5.213 ( 0.447 -3.688 0.000) 3.715 5.520 ( 5.116 0.253 0.000) 5.123 7.891 ( -4.889 3.161 0.000) 5.821 10.386 ( 13.145 -33.431 0.000) 35.923 10.535 ( 14.416 -21.309 0.000) 25.727 10.779 ( -2.101 -36.230 0.000) 36.291 11.438 ( 1.724 -27.284 0.000) 27.338 11.606 ( -13.556 -19.660 0.000) 23.881 11.718 ( -3.098 -1.171 0.000) 3.312 12.130 ( -4.056 14.632 0.000) 15.183 12.288 ( -0.399 -2.979 0.000) 3.005 14.386 ( 1.909 19.660 0.000) 19.753 14.474 ( -1.403 7.514 0.000) 7.644 14.868 ( -2.513 26.833 0.000) 26.950 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 15.891 15.891 0.000) 22.473 1.101 ( 14.044 14.044 0.000) 19.861 2.037 ( 4.472 4.472 0.000) 6.324 2.086 ( 10.972 10.972 0.000) 15.516 2.200 ( 8.392 8.392 0.000) 11.867 2.273 ( 12.086 12.086 0.000) 17.092 2.433 ( 0.284 0.284 0.000) 0.402 2.708 ( 5.238 5.238 0.000) 7.407 3.080 ( 3.134 3.134 0.000) 4.432 3.904 ( 14.461 14.461 0.000) 20.451 4.091 ( 11.472 11.472 0.000) 16.223 5.464 ( -8.079 -8.079 0.000) 11.425 8.351 ( -10.274 -10.274 0.000) 14.530 8.390 ( -1.383 -1.383 0.000) 1.955 9.192 ( -6.120 -6.120 0.000) 8.655 10.018 ( 12.430 12.430 0.000) 17.579 11.659 ( -11.015 -11.015 0.000) 15.578 12.175 ( 4.321 4.321 0.000) 6.111 12.198 ( 4.960 4.960 0.000) 7.014 12.450 ( -11.192 -11.192 0.000) 15.829 12.690 ( -14.237 -14.237 0.000) 20.134 13.969 ( 16.459 16.459 0.000) 23.277 14.921 ( -6.616 -6.616 0.000) 9.356 15.611 ( 6.127 6.127 0.000) 8.665 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 19.235 13.191 0.000) 23.323 1.455 ( 20.080 6.454 0.000) 21.092 2.098 ( 2.644 7.159 0.000) 7.631 2.293 ( 9.283 0.375 0.000) 9.290 2.305 ( 4.844 13.601 0.000) 14.438 2.379 ( -0.256 5.174 0.000) 5.181 2.637 ( 16.193 2.030 0.000) 16.320 2.758 ( 1.098 3.257 0.000) 3.437 3.153 ( 2.657 8.726 0.000) 9.122 4.067 ( 8.054 24.119 0.000) 25.429 4.508 ( 24.827 1.208 0.000) 24.856 5.295 ( -8.537 -6.044 0.000) 10.460 8.246 ( -1.346 -21.074 0.000) 21.117 8.526 ( 14.107 -22.473 0.000) 26.534 9.036 ( -8.607 -9.474 0.000) 12.800 10.230 ( 9.158 -1.476 0.000) 9.276 11.429 ( -11.947 -15.305 0.000) 19.416 12.200 ( -6.637 -4.224 0.000) 7.868 12.228 ( -5.640 6.996 0.000) 8.987 12.249 ( -5.070 -9.034 0.000) 10.360 12.442 ( -7.604 -14.916 0.000) 16.742 14.286 ( 15.448 19.629 0.000) 24.979 14.797 ( -5.619 -1.456 0.000) 5.804 15.646 ( -1.757 15.351 0.000) 15.451 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 19.633 11.755 0.000) 22.883 1.823 ( 16.572 6.233 0.000) 17.705 2.146 ( 2.330 6.618 0.000) 7.017 2.376 ( 0.733 0.949 0.000) 1.199 2.400 ( 4.347 17.801 0.000) 18.324 2.439 ( 5.553 -0.898 0.000) 5.626 2.783 ( 1.814 4.068 0.000) 4.454 2.906 ( 10.349 3.385 0.000) 10.888 3.165 ( -0.996 7.069 0.000) 7.138 4.262 ( 11.302 22.359 0.000) 25.053 4.972 ( 21.843 1.006 0.000) 21.866 5.158 ( -5.047 -6.098 0.000) 7.916 8.224 ( -3.364 -13.712 0.000) 14.118 8.896 ( 22.944 -36.369 0.000) 43.001 8.944 ( 2.048 -27.968 0.000) 28.043 10.359 ( 3.317 -13.450 0.000) 13.853 11.203 ( -11.375 -21.561 0.000) 24.378 11.951 ( -15.222 -12.512 0.000) 19.704 11.968 ( -16.430 -12.433 0.000) 20.604 12.210 ( -2.280 -6.671 0.000) 7.050 12.413 ( 0.890 5.582 0.000) 5.653 14.554 ( 11.683 21.504 0.000) 24.473 14.713 ( -2.936 4.435 0.000) 5.319 15.573 ( -5.040 21.200 0.000) 21.791 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 16.194 11.299 0.000) 19.746 2.079 ( 9.461 8.106 0.000) 12.458 2.187 ( 1.850 6.460 0.000) 6.719 2.402 ( 2.062 0.844 0.000) 2.228 2.477 ( 3.270 19.323 0.000) 19.598 2.512 ( 2.169 1.622 0.000) 2.708 2.828 ( 2.503 6.613 0.000) 7.070 3.024 ( 1.843 3.759 0.000) 4.186 3.136 ( -1.602 2.929 0.000) 3.338 4.477 ( 9.880 18.782 0.000) 21.222 5.103 ( -0.800 -6.965 0.000) 7.011 5.335 ( 14.797 1.134 0.000) 14.840 8.093 ( -8.390 -0.378 0.000) 8.399 9.151 ( 17.769 -46.159 0.000) 49.461 9.398 ( 27.993 -41.911 0.000) 50.400 10.318 ( -8.460 -25.659 0.000) 27.018 10.956 ( -15.256 -31.460 0.000) 34.964 11.645 ( -14.657 -11.049 0.000) 18.355 11.679 ( -11.823 -16.989 0.000) 20.698 12.163 ( -2.182 -10.696 0.000) 10.916 12.430 ( 0.671 12.396 0.000) 12.414 14.679 ( -0.822 9.439 0.000) 9.475 14.735 ( 6.867 22.498 0.000) 23.522 15.474 ( -4.595 24.472 0.000) 24.900 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 2.068 7.143 0.000) 7.436 2.221 ( 1.558 8.439 0.000) 8.582 2.264 ( 5.363 9.448 0.000) 10.864 2.464 ( 3.812 3.303 0.000) 5.044 2.518 ( 0.661 20.563 0.000) 20.574 2.534 ( 0.392 4.069 0.000) 4.088 2.868 ( 1.234 9.158 0.000) 9.241 3.010 ( -1.721 2.825 0.000) 3.308 3.112 ( -0.673 -0.295 0.000) 0.734 4.618 ( 3.934 16.205 0.000) 16.676 5.105 ( 0.375 -7.348 0.000) 7.358 5.533 ( 5.231 1.240 0.000) 5.376 7.962 ( -3.886 3.323 0.000) 5.112 9.570 ( 23.563 -48.515 0.000) 53.935 9.958 ( 27.604 -37.586 0.000) 46.633 10.026 ( -20.351 -37.201 0.000) 42.403 10.571 ( -23.140 -45.006 0.000) 50.607 11.443 ( -5.192 -9.151 0.000) 10.521 11.532 ( -3.416 -16.656 0.000) 17.002 12.133 ( -0.821 -12.392 0.000) 12.419 12.439 ( 0.237 14.993 0.000) 14.995 14.672 ( -0.066 12.172 0.000) 12.172 14.823 ( 2.212 22.941 0.000) 23.047 15.409 ( -1.797 25.951 0.000) 26.013 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 17.269 17.269 0.000) 24.422 1.675 ( 15.288 15.288 0.000) 21.620 2.227 ( 4.885 4.885 0.000) 6.908 2.323 ( 3.513 3.513 0.000) 4.968 2.381 ( 0.927 0.927 0.000) 1.311 2.584 ( 7.327 7.327 0.000) 10.361 2.779 ( 13.518 13.518 0.000) 19.117 2.788 ( 1.328 1.328 0.000) 1.878 3.307 ( 4.854 4.854 0.000) 6.864 4.508 ( 15.839 15.839 0.000) 22.399 4.619 ( 14.862 14.862 0.000) 21.019 5.157 ( -7.698 -7.698 0.000) 10.886 7.903 ( -11.999 -11.999 0.000) 16.970 8.235 ( -6.767 -6.767 0.000) 9.570 8.837 ( -12.106 -12.106 0.000) 17.121 10.172 ( -3.476 -3.476 0.000) 4.916 11.099 ( -17.678 -17.678 0.000) 25.000 11.972 ( -12.622 -12.622 0.000) 17.851 12.000 ( -21.073 -21.073 0.000) 29.801 12.171 ( -6.024 -6.024 0.000) 8.519 12.463 ( 7.550 7.550 0.000) 10.677 14.653 ( 17.382 17.382 0.000) 24.582 14.788 ( 0.733 0.733 0.000) 1.037 15.849 ( 5.779 5.779 0.000) 8.173 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 18.553 15.749 0.000) 24.336 2.002 ( 16.687 11.960 0.000) 20.531 2.283 ( 1.922 7.029 0.000) 7.287 2.395 ( 0.773 0.906 0.000) 1.190 2.425 ( 5.711 -0.297 0.000) 5.719 2.700 ( 5.596 11.482 0.000) 12.773 2.834 ( 3.524 2.281 0.000) 4.197 3.045 ( 11.399 11.540 0.000) 16.221 3.328 ( -2.074 7.452 0.000) 7.736 4.707 ( 9.004 22.500 0.000) 24.234 5.017 ( -6.055 -8.107 0.000) 10.119 5.026 ( 20.989 4.733 0.000) 21.516 7.814 ( 2.829 -23.427 0.000) 23.598 8.265 ( 9.624 -26.136 0.000) 27.851 8.567 ( -14.510 -14.570 0.000) 20.563 10.085 ( -6.704 -12.974 0.000) 14.604 10.748 ( -18.543 -23.934 0.000) 30.277 11.576 ( -21.092 -24.769 0.000) 32.532 11.714 ( -14.486 -11.731 0.000) 18.641 12.013 ( -8.781 -14.075 0.000) 16.590 12.584 ( 4.797 8.816 0.000) 10.036 14.825 ( 2.768 6.795 0.000) 7.337 14.948 ( 12.572 18.211 0.000) 22.129 15.896 ( -0.244 11.829 0.000) 11.832 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 8.535 10.538 0.000) 13.561 2.297 ( 14.314 13.919 0.000) 19.965 2.327 ( 3.823 8.170 0.000) 9.021 2.424 ( 3.527 1.877 0.000) 3.995 2.521 ( 3.871 -0.182 0.000) 3.875 2.803 ( 4.622 12.267 0.000) 13.109 2.926 ( 5.798 3.517 0.000) 6.782 3.183 ( 2.573 13.707 0.000) 13.946 3.256 ( -4.678 8.296 0.000) 9.524 4.868 ( 7.133 20.575 0.000) 21.776 4.939 ( -1.852 -9.704 0.000) 9.879 5.379 ( 14.506 3.441 0.000) 14.909 7.959 ( 7.788 -17.761 0.000) 19.394 8.357 ( -2.345 -29.984 0.000) 30.076 8.594 ( 23.493 -37.551 0.000) 44.295 9.849 ( -18.558 -20.273 0.000) 27.484 10.348 ( -23.391 -29.702 0.000) 37.807 11.237 ( -12.464 -27.594 0.000) 30.278 11.414 ( -14.758 -12.829 0.000) 19.555 11.873 ( -5.178 -19.140 0.000) 19.828 12.654 ( 2.471 9.723 0.000) 10.032 14.883 ( 2.854 11.042 0.000) 11.404 15.140 ( 7.224 18.416 0.000) 19.782 15.868 ( -2.061 15.624 0.000) 15.760 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 0.743 6.637 0.000) 6.679 2.402 ( 0.882 3.586 0.000) 3.693 2.429 ( 3.216 12.431 0.000) 12.841 2.571 ( 1.293 0.526 0.000) 1.396 2.600 ( 8.255 11.936 0.000) 14.513 2.866 ( 1.624 11.536 0.000) 11.649 3.046 ( 6.088 4.932 0.000) 7.835 3.158 ( -5.300 7.968 0.000) 9.570 3.171 ( -2.107 16.120 0.000) 16.257 4.929 ( 0.146 -10.604 0.000) 10.605 4.969 ( 2.769 18.984 0.000) 19.185 5.574 ( 5.150 2.939 0.000) 5.930 7.968 ( -2.654 -4.518 0.000) 5.240 8.593 ( 18.939 -48.764 0.000) 52.313 9.138 ( 30.014 -42.335 0.000) 51.896 9.407 ( -22.092 -24.503 0.000) 32.991 9.822 ( -29.273 -32.319 0.000) 43.605 11.093 ( -3.056 -27.938 0.000) 28.105 11.203 ( -5.825 -15.245 0.000) 16.320 11.809 ( -1.562 -20.771 0.000) 20.829 12.685 ( 0.767 10.111 0.000) 10.140 14.924 ( 1.166 13.126 0.000) 13.178 15.233 ( 2.308 18.426 0.000) 18.570 15.834 ( -1.015 17.375 0.000) 17.405 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 14.508 14.508 0.000) 20.517 2.283 ( 17.138 17.138 0.000) 24.237 2.403 ( 4.281 4.281 0.000) 6.054 2.413 ( 1.167 1.167 0.000) 1.651 2.439 ( 2.734 2.734 0.000) 3.867 2.867 ( 6.884 6.884 0.000) 9.736 2.894 ( 4.013 4.013 0.000) 5.676 3.309 ( 13.363 13.363 0.000) 18.898 3.417 ( 1.599 1.599 0.000) 2.262 4.856 ( -7.850 -7.850 0.000) 11.102 5.096 ( 13.762 13.762 0.000) 19.463 5.170 ( 12.590 12.590 0.000) 17.804 7.475 ( -9.158 -9.158 0.000) 12.952 7.938 ( -6.333 -6.333 0.000) 8.956 8.266 ( -16.633 -16.633 0.000) 23.523 9.865 ( -10.895 -10.895 0.000) 15.408 10.286 ( -23.456 -23.456 0.000) 33.172 11.059 ( -26.677 -26.677 0.000) 37.728 11.485 ( -12.745 -12.745 0.000) 18.025 11.679 ( -18.278 -18.278 0.000) 25.848 12.724 ( 5.474 5.474 0.000) 7.742 14.965 ( 7.228 7.228 0.000) 10.222 15.250 ( 12.673 12.673 0.000) 17.923 16.048 ( 4.335 4.335 0.000) 6.131 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 1.548 6.055 0.000) 6.250 2.429 ( 1.003 1.435 0.000) 1.751 2.519 ( 3.973 0.238 0.000) 3.980 2.550 ( 10.793 13.611 0.000) 17.371 2.618 ( 15.950 15.734 0.000) 22.404 2.982 ( 4.589 7.708 0.000) 8.970 2.989 ( 5.519 3.243 0.000) 6.402 3.407 ( -2.024 6.355 0.000) 6.669 3.508 ( 6.268 17.239 0.000) 18.343 4.735 ( -3.999 -10.806 0.000) 11.522 5.252 ( 5.607 18.087 0.000) 18.936 5.465 ( 13.273 5.103 0.000) 14.220 7.483 ( 9.515 -22.235 0.000) 24.186 7.951 ( -14.357 -18.097 0.000) 23.101 8.029 ( 15.018 -18.565 0.000) 23.879 9.570 ( -21.147 -8.800 0.000) 22.905 9.814 ( -25.684 -24.942 0.000) 35.802 10.627 ( -15.349 -33.966 0.000) 37.273 11.152 ( -19.267 -13.656 0.000) 23.616 11.424 ( -7.773 -26.268 0.000) 27.394 12.803 ( 2.760 5.672 0.000) 6.308 15.092 ( 5.378 9.931 0.000) 11.294 15.442 ( 7.104 12.461 0.000) 14.344 16.090 ( 0.615 7.653 0.000) 7.678 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 0.393 1.308 0.000) 1.365 2.445 ( 0.491 5.568 0.000) 5.590 2.572 ( 1.383 0.259 0.000) 1.407 2.694 ( 3.662 13.880 0.000) 14.355 2.878 ( 9.326 15.255 0.000) 17.880 3.027 ( -0.297 7.647 0.000) 7.652 3.086 ( 3.446 1.314 0.000) 3.688 3.363 ( -1.784 10.325 0.000) 10.478 3.559 ( 0.128 20.469 0.000) 20.470 4.698 ( -0.423 -12.797 0.000) 12.804 5.328 ( 2.056 17.164 0.000) 17.287 5.645 ( 4.766 4.126 0.000) 6.304 7.741 ( -0.115 -19.105 0.000) 19.106 7.766 ( 8.115 -32.850 0.000) 33.837 8.450 ( 23.693 -25.721 0.000) 34.971 9.116 ( -19.093 -6.080 0.000) 20.038 9.285 ( -25.643 -22.642 0.000) 34.208 10.462 ( -3.159 -36.006 0.000) 36.144 10.866 ( -8.126 -18.694 0.000) 20.384 11.328 ( -2.392 -28.101 0.000) 28.202 12.837 ( 0.831 5.688 0.000) 5.748 15.165 ( 1.970 11.156 0.000) 11.329 15.532 ( 2.242 12.284 0.000) 12.487 16.091 ( -0.155 9.335 0.000) 9.336 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 0.871 0.871 0.000) 1.232 2.518 ( 2.564 2.564 0.000) 3.626 2.535 ( 2.037 2.037 0.000) 2.881 2.802 ( 11.123 11.123 0.000) 15.730 2.919 ( 14.261 14.261 0.000) 20.169 3.055 ( 3.426 3.426 0.000) 4.846 3.124 ( 6.650 6.650 0.000) 9.404 3.496 ( 2.960 2.960 0.000) 4.186 3.795 ( 11.050 11.050 0.000) 15.628 4.541 ( -8.280 -8.280 0.000) 11.709 5.543 ( 8.773 8.773 0.000) 12.407 5.570 ( 7.763 7.763 0.000) 10.978 7.235 ( -2.856 -2.856 0.000) 4.039 7.605 ( -16.049 -16.049 0.000) 22.697 7.906 ( 5.808 5.808 0.000) 8.213 9.363 ( -22.011 -22.011 0.000) 31.129 9.418 ( -10.872 -10.872 0.000) 15.376 9.996 ( -26.244 -26.244 0.000) 37.115 10.875 ( -20.771 -20.771 0.000) 29.375 10.924 ( -16.351 -16.351 0.000) 23.124 12.883 ( 2.733 2.733 0.000) 3.864 15.257 ( 6.764 6.764 0.000) 9.565 15.629 ( 6.858 6.858 0.000) 9.698 16.187 ( 2.781 2.781 0.000) 3.933 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 0.329 0.734 0.000) 0.804 2.538 ( 0.397 3.772 0.000) 3.793 2.580 ( 1.338 0.532 0.000) 1.440 2.949 ( 3.617 11.286 0.000) 11.852 3.113 ( 2.017 1.341 0.000) 2.422 3.127 ( 5.641 8.539 0.000) 10.234 3.230 ( 3.725 13.793 0.000) 14.287 3.531 ( 0.783 6.719 0.000) 6.765 3.913 ( 1.660 15.077 0.000) 15.168 4.442 ( -1.834 -12.924 0.000) 13.054 5.614 ( 1.614 11.685 0.000) 11.796 5.722 ( 4.312 3.487 0.000) 5.546 7.303 ( 5.778 -12.997 0.000) 14.223 7.377 ( -6.360 -17.011 0.000) 18.161 8.178 ( 17.113 -2.472 0.000) 17.290 8.940 ( -19.331 -13.022 0.000) 23.308 9.089 ( -15.485 1.313 0.000) 15.540 9.737 ( -3.568 -36.335 0.000) 36.510 10.505 ( -11.023 -17.178 0.000) 20.410 10.749 ( -4.599 -29.607 0.000) 29.962 12.916 ( 0.790 2.646 0.000) 2.762 15.348 ( 2.387 7.342 0.000) 7.720 15.716 ( 2.145 6.698 0.000) 7.033 16.216 ( 0.587 3.969 0.000) 4.013 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( 0.248 0.248 0.000) 0.351 2.588 ( 0.933 0.933 0.000) 1.319 2.590 ( 0.710 0.710 0.000) 1.004 3.104 ( 3.966 3.966 0.000) 5.608 3.135 ( 0.842 0.842 0.000) 1.191 3.237 ( 2.903 2.903 0.000) 4.106 3.472 ( 8.501 8.501 0.000) 12.022 3.620 ( 2.345 2.345 0.000) 3.316 4.116 ( 4.611 4.611 0.000) 6.521 4.233 ( -6.390 -6.390 0.000) 9.037 5.769 ( 2.862 2.862 0.000) 4.047 5.772 ( 2.578 2.578 0.000) 3.646 7.110 ( -6.741 -6.741 0.000) 9.534 7.240 ( 0.876 0.876 0.000) 1.239 8.273 ( 7.926 7.926 0.000) 11.209 8.751 ( -6.612 -6.612 0.000) 9.351 9.099 ( -4.592 -4.592 0.000) 6.495 9.181 ( -12.706 -12.706 0.000) 17.969 10.241 ( -9.481 -9.481 0.000) 13.408 10.287 ( -13.020 -13.020 0.000) 18.413 12.948 ( 0.741 0.741 0.000) 1.048 15.445 ( 2.549 2.549 0.000) 3.604 15.800 ( 2.086 2.086 0.000) 2.951 16.262 ( 1.012 1.012 0.000) 1.432 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( -0.000 0.000 14.392) 14.392 0.344 ( 0.000 0.000 14.392) 14.392 0.657 ( 0.000 0.000 28.057) 28.057 1.644 ( -0.000 -0.000 -4.775) 4.775 1.644 ( 0.000 0.000 -4.775) 4.775 1.897 ( 0.000 0.000 1.441) 1.441 1.897 ( 0.000 0.000 1.441) 1.441 2.987 ( 0.000 -0.000 -15.964) 15.964 3.252 ( 0.000 0.000 0.156) 0.156 3.252 ( -0.000 0.000 0.156) 0.156 3.623 ( 0.000 0.000 8.259) 8.259 6.017 ( 0.000 0.000 0.107) 0.107 8.399 ( -0.000 -0.000 1.020) 1.020 8.399 ( 0.000 0.000 1.020) 1.020 8.763 ( -0.000 0.000 -1.194) 1.194 8.763 ( 0.000 0.000 -1.194) 1.194 9.377 ( 0.000 0.000 0.445) 0.445 12.041 ( 0.000 0.000 -0.281) 0.281 12.932 ( 0.000 0.000 0.408) 0.408 12.932 ( 0.000 0.000 0.408) 0.408 13.251 ( 0.000 0.000 -0.252) 0.252 13.251 ( 0.000 0.000 -0.252) 0.252 15.287 ( 0.000 0.000 2.217) 2.217 15.398 ( 0.000 0.000 -0.005) 0.005 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 5.170 0.000 17.077) 17.843 0.657 ( 23.404 0.000 7.111) 24.461 0.955 ( 33.257 0.000 6.961) 33.978 1.675 ( 2.986 0.000 -4.411) 5.327 1.815 ( 15.071 0.000 -3.009) 15.369 1.908 ( 1.112 0.000 1.352) 1.751 2.124 ( 13.682 0.000 -6.127) 14.991 2.657 ( -13.376 0.000 -0.670) 13.393 3.247 ( -0.566 0.000 0.124) 0.580 3.347 ( -3.791 0.000 4.272) 5.711 3.626 ( 14.568 0.000 -0.998) 14.602 5.887 ( -10.199 0.000 1.843) 10.364 8.518 ( 11.968 0.000 0.982) 12.008 8.873 ( 11.092 0.000 -1.125) 11.149 8.899 ( 10.683 0.000 0.532) 10.696 9.376 ( 1.552 0.000 0.315) 1.583 10.203 ( 88.908 0.000 -58.602) 106.484 12.002 ( -3.689 0.000 -0.563) 3.732 12.906 ( -2.767 0.000 0.637) 2.839 12.906 ( -7.468 0.000 16.303) 17.932 13.214 ( -3.787 0.000 -0.193) 3.792 13.282 ( 7.527 0.000 -2.732) 8.008 15.053 ( -14.983 0.000 -5.073) 15.818 15.324 ( -6.301 0.000 -0.780) 6.349 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 15.160 0.000 7.998) 17.140 1.108 ( 21.614 0.000 3.541) 21.902 1.628 ( 32.484 0.000 -1.940) 32.541 1.751 ( 4.495 0.000 -3.472) 5.680 1.938 ( 1.878 0.000 1.097) 2.175 2.141 ( 15.682 0.000 -0.967) 15.712 2.321 ( 6.675 0.000 -4.153) 7.862 2.558 ( 2.800 0.000 1.965) 3.421 3.231 ( -1.088 0.000 0.045) 1.089 3.281 ( -1.182 0.000 2.779) 3.019 4.019 ( 23.393 0.000 -3.019) 23.587 5.659 ( -12.306 0.000 1.906) 12.452 8.851 ( 21.683 0.000 0.872) 21.700 8.966 ( -6.104 0.000 3.309) 6.943 9.184 ( 20.287 0.000 -0.926) 20.309 9.566 ( 18.198 0.000 0.408) 18.202 11.262 ( 29.865 0.000 -28.218) 41.087 11.918 ( -4.041 0.000 -1.495) 4.309 12.640 ( -16.769 0.000 21.413) 27.197 12.828 ( -5.374 0.000 0.139) 5.375 13.103 ( -7.593 0.000 -0.040) 7.593 13.526 ( 14.634 0.000 2.568) 14.858 14.858 ( -5.866 0.000 -15.887) 16.935 15.156 ( -10.571 0.000 -2.490) 10.860 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 20.359 0.000 3.464) 20.652 1.481 ( 16.506 0.000 1.944) 16.620 1.840 ( 4.398 0.000 -2.255) 4.943 1.978 ( 2.118 0.000 0.707) 2.233 2.145 ( 18.588 0.000 -6.592) 19.722 2.329 ( 5.286 0.000 0.020) 5.286 2.423 ( 3.560 0.000 -3.243) 4.816 2.748 ( 14.209 0.000 7.364) 16.004 3.205 ( -1.466 0.000 -0.045) 1.467 3.346 ( 8.927 0.000 -0.673) 8.952 4.497 ( 24.810 0.000 -2.434) 24.929 5.438 ( -9.668 0.000 1.718) 9.820 8.732 ( -16.240 0.000 3.512) 16.616 9.338 ( 27.397 0.000 0.707) 27.406 9.644 ( 26.329 0.000 -0.615) 26.336 9.966 ( 20.738 0.000 0.993) 20.761 11.582 ( 4.916 0.000 -7.507) 8.974 11.892 ( 2.025 0.000 -3.009) 3.627 12.326 ( -13.899 0.000 10.028) 17.139 12.696 ( -8.067 0.000 -0.140) 8.068 12.918 ( -11.420 0.000 0.149) 11.421 13.801 ( 12.998 0.000 6.086) 14.352 14.766 ( -4.797 0.000 -9.445) 10.593 14.931 ( -11.705 0.000 -5.774) 13.052 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 20.974 0.000 2.845) 21.166 1.752 ( 11.313 0.000 0.994) 11.356 1.916 ( 3.344 0.000 -1.020) 3.496 2.018 ( 1.855 0.000 0.245) 1.871 2.314 ( 2.483 0.000 -3.258) 4.096 2.428 ( 0.091 0.000 -0.083) 0.123 2.488 ( 6.457 0.000 -5.135) 8.249 2.993 ( 9.322 0.000 8.145) 12.379 3.175 ( -1.554 0.000 -0.111) 1.558 3.624 ( 17.756 0.000 -4.205) 18.247 4.956 ( 21.552 0.000 -1.651) 21.615 5.302 ( -3.927 0.000 1.699) 4.279 8.374 ( -19.511 0.000 1.263) 19.552 9.889 ( 28.283 0.000 0.530) 28.288 10.188 ( 28.834 0.000 -0.218) 28.835 10.337 ( 16.914 0.000 0.612) 16.925 11.583 ( -1.788 0.000 -0.957) 2.028 11.874 ( -6.611 0.000 3.460) 7.461 12.179 ( -0.480 0.000 -2.915) 2.954 12.514 ( -10.499 0.000 -0.446) 10.508 12.658 ( -15.167 0.000 0.290) 15.170 14.019 ( 9.162 0.000 6.070) 10.991 14.634 ( -8.780 0.000 -0.200) 8.782 14.741 ( -7.235 0.000 -8.416) 11.098 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 17.400 0.000 4.084) 17.873 1.927 ( 6.755 0.000 0.342) 6.764 1.968 ( 1.989 0.000 -0.008) 1.989 2.047 ( 1.089 0.000 -0.135) 1.097 2.338 ( 0.114 0.000 -1.841) 1.845 2.408 ( -0.549 0.000 0.878) 1.035 2.584 ( 3.069 0.000 -6.889) 7.542 3.097 ( 1.633 0.000 7.498) 7.674 3.147 ( -1.220 0.000 -0.138) 1.228 3.955 ( 14.509 0.000 -7.342) 16.261 5.274 ( 2.093 0.000 2.369) 3.161 5.319 ( 13.484 0.000 -0.532) 13.495 8.014 ( -16.244 0.000 -2.712) 16.469 10.407 ( 23.726 0.000 0.410) 23.730 10.615 ( 11.324 0.000 0.289) 11.328 10.747 ( 27.763 0.000 0.250) 27.764 11.559 ( -0.478 0.000 1.023) 1.129 11.716 ( -7.606 0.000 0.527) 7.624 12.204 ( 1.277 0.000 -1.909) 2.297 12.295 ( -11.825 0.000 -0.735) 11.848 12.331 ( -17.837 0.000 0.274) 17.839 14.152 ( 4.462 0.000 4.477) 6.321 14.475 ( -6.608 0.000 -0.248) 6.612 14.627 ( -4.709 0.000 -2.966) 5.565 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.654 0.000 0.444) 0.791 2.023 ( 3.046 0.000 -0.002) 3.046 2.055 ( -0.437 0.000 -0.237) 0.498 2.132 ( 6.981 0.000 6.413) 9.479 2.321 ( -1.120 0.000 -0.891) 1.432 2.429 ( 1.932 0.000 -0.075) 1.934 2.615 ( 0.378 0.000 -7.645) 7.654 3.090 ( -1.121 0.000 6.318) 6.417 3.130 ( -0.468 0.000 -0.140) 0.489 4.153 ( 5.292 0.000 -9.325) 10.722 5.306 ( 1.204 0.000 4.167) 4.337 5.512 ( 5.159 0.000 -0.501) 5.183 7.784 ( -6.405 0.000 -5.876) 8.692 10.760 ( 10.651 0.000 0.417) 10.659 10.769 ( 4.149 0.000 0.470) 4.175 11.227 ( 18.717 0.000 0.876) 18.737 11.559 ( 0.252 0.000 2.231) 2.245 11.608 ( -2.987 0.000 -2.132) 3.670 11.974 ( -15.306 0.000 -0.146) 15.307 12.110 ( -6.282 0.000 -0.924) 6.349 12.215 ( 0.061 0.000 -0.346) 0.352 14.204 ( 1.168 0.000 2.700) 2.941 14.385 ( -2.497 0.000 -0.954) 2.673 14.565 ( -1.516 0.000 1.136) 1.895 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 4.707 4.707 14.064) 15.559 0.654 ( 11.780 11.780 7.153) 18.130 1.320 ( 26.223 26.223 2.013) 37.139 1.787 ( 6.406 6.406 -5.191) 10.442 1.868 ( 8.988 8.988 -0.527) 12.722 1.951 ( 3.440 3.440 1.795) 5.185 2.230 ( 8.400 8.400 -6.398) 13.493 2.579 ( -4.258 -4.258 -1.142) 6.130 3.218 ( -5.829 -5.829 3.807) 9.079 3.436 ( 9.016 9.016 0.241) 12.753 3.682 ( 8.285 8.285 -1.671) 11.835 5.807 ( -7.696 -7.696 1.926) 11.053 8.411 ( 0.475 0.475 1.250) 1.419 8.665 ( -5.080 -5.080 -0.220) 7.188 9.296 ( 22.181 22.181 0.767) 31.378 9.344 ( -1.943 -1.943 0.378) 2.773 10.875 ( 42.885 42.885 -44.239) 75.068 11.950 ( -4.857 -4.857 -0.783) 6.913 12.804 ( -6.437 -6.437 0.260) 9.107 12.864 ( -7.784 -7.784 23.562) 26.007 13.111 ( -7.128 -7.128 0.037) 10.081 13.442 ( 12.758 12.758 -0.557) 18.052 15.027 ( -2.376 -2.376 -14.194) 14.587 15.279 ( -3.964 -3.964 -2.823) 6.276 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 15.191 6.374 6.205) 17.604 1.032 ( 22.360 -1.987 3.956) 22.794 1.814 ( 20.874 13.973 -0.647) 25.127 1.873 ( 5.239 10.629 -3.783) 12.440 2.012 ( 5.366 6.926 1.745) 8.934 2.160 ( 14.434 2.164 -1.087) 14.635 2.361 ( 4.906 2.843 -4.910) 7.501 2.584 ( 5.297 3.889 1.164) 6.674 3.116 ( -3.758 -4.689 1.856) 6.289 3.534 ( 2.849 18.148 0.390) 18.374 4.012 ( 22.848 -0.210 -2.335) 22.968 5.616 ( -11.050 -4.414 1.973) 12.062 8.606 ( 17.616 -17.330 0.945) 24.729 8.661 ( 2.696 -18.969 1.366) 19.208 9.258 ( -3.757 0.049 0.382) 3.777 9.765 ( 23.167 15.920 1.523) 28.151 11.494 ( 20.229 18.328 -21.092) 34.496 11.842 ( -4.718 -7.427 -1.999) 9.023 12.619 ( -13.488 -2.504 17.393) 22.152 12.686 ( -7.935 -10.814 2.918) 13.727 12.962 ( -8.491 -11.905 1.019) 14.658 13.720 ( 14.787 15.601 5.227) 22.122 14.956 ( -5.305 3.426 -10.578) 12.319 15.191 ( -4.646 6.635 -11.334) 13.931 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 19.987 5.632 2.790) 20.952 1.445 ( 19.085 -1.843 1.878) 19.266 1.943 ( 3.957 7.343 -2.638) 8.748 2.040 ( 4.111 9.826 1.848) 10.811 2.244 ( 12.734 5.834 -3.222) 14.372 2.322 ( 4.179 -0.506 -0.682) 4.265 2.487 ( 6.117 6.259 -5.359) 10.262 2.760 ( 11.781 1.464 6.451) 13.511 3.086 ( 0.747 -4.367 -0.647) 4.477 3.620 ( 7.170 20.195 -0.507) 21.436 4.490 ( 25.024 -0.452 -1.936) 25.103 5.408 ( -9.459 -3.056 1.768) 10.096 8.633 ( -8.388 -11.756 3.190) 14.790 9.040 ( 25.698 -25.801 0.488) 36.419 9.301 ( 10.413 -19.869 -0.335) 22.435 10.183 ( 19.377 9.526 1.085) 21.619 11.611 ( -4.461 -2.515 -3.011) 5.941 11.896 ( 7.742 3.669 -6.786) 10.929 12.354 ( -12.642 2.474 9.126) 15.787 12.522 ( -9.180 -14.236 -0.035) 16.939 12.771 ( -11.116 -12.893 1.553) 17.094 13.998 ( 13.345 16.958 7.163) 22.737 14.819 ( -8.328 0.327 -1.462) 8.461 15.102 ( -4.699 18.444 -14.389) 23.860 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 20.474 4.811 2.260) 21.153 1.761 ( 13.272 1.435 0.802) 13.373 2.016 ( 3.425 6.019 -1.708) 7.133 2.103 ( 2.618 11.878 1.719) 12.284 2.335 ( 1.458 1.166 -2.098) 2.808 2.439 ( 3.284 0.344 -0.664) 3.369 2.566 ( 3.416 8.157 -5.252) 10.286 2.969 ( 8.016 -2.328 5.664) 10.088 3.122 ( 2.100 -2.323 0.006) 3.132 3.830 ( 13.643 17.933 -2.888) 22.717 4.954 ( 21.765 -0.090 -1.347) 21.807 5.271 ( -4.180 -3.166 1.718) 5.517 8.364 ( -16.972 -1.600 1.354) 17.101 9.573 ( 28.190 -29.365 0.207) 40.707 9.622 ( 20.404 -37.167 0.270) 42.400 10.514 ( 14.330 0.184 -0.109) 14.331 11.513 ( -4.382 -9.471 -0.630) 10.455 11.953 ( -3.361 5.821 0.742) 6.763 12.148 ( -9.209 -3.653 -1.002) 9.957 12.349 ( -6.836 -11.415 -0.403) 13.311 12.534 ( -12.823 -9.782 1.485) 16.196 14.227 ( 9.849 18.243 6.845) 21.833 14.655 ( -7.826 1.973 0.186) 8.073 15.004 ( -5.224 22.967 -9.467) 25.385 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 15.297 3.865 2.332) 15.949 1.968 ( 8.384 3.973 0.488) 9.291 2.077 ( 3.014 5.228 -0.246) 6.040 2.144 ( 1.691 13.820 1.068) 13.964 2.361 ( 1.323 1.217 -2.089) 2.756 2.447 ( -0.856 3.708 0.440) 3.831 2.629 ( 2.521 5.135 -5.787) 8.137 3.059 ( 1.926 -2.804 2.898) 4.469 3.144 ( -0.287 -0.312 2.451) 2.488 4.097 ( 12.235 13.596 -5.605) 19.130 5.240 ( 0.957 -3.587 2.549) 4.504 5.318 ( 14.514 0.073 -0.674) 14.530 8.038 ( -15.066 2.220 -2.390) 15.415 10.038 ( 21.119 -41.469 0.721) 46.542 10.112 ( 26.255 -28.420 0.164) 38.692 10.729 ( 7.186 -13.901 -0.689) 15.664 11.454 ( -1.766 -14.834 0.397) 14.944 11.824 ( -7.649 3.883 0.580) 8.597 11.907 ( -15.393 -18.388 -1.046) 24.003 12.286 ( -4.867 -2.670 -0.166) 5.554 12.296 ( -6.929 -0.431 0.322) 6.950 14.375 ( 5.272 19.163 5.534) 20.631 14.531 ( -4.649 5.905 0.180) 7.518 14.908 ( -4.315 24.480 -4.687) 25.295 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 3.133 3.922 -0.382) 5.034 2.078 ( 1.135 4.264 -0.801) 4.485 2.151 ( 1.553 12.672 1.629) 12.870 2.194 ( 4.225 6.672 4.510) 9.094 2.383 ( 0.539 4.904 -2.238) 5.418 2.445 ( 1.039 2.130 0.613) 2.448 2.657 ( 0.432 4.659 -6.165) 7.740 3.074 ( 0.124 -1.295 4.388) 4.577 3.118 ( -1.447 -1.025 0.192) 1.783 4.268 ( 4.649 11.298 -7.349) 14.257 5.267 ( 1.113 -4.029 3.911) 5.724 5.515 ( 5.220 0.344 -0.427) 5.248 7.823 ( -6.008 3.836 -5.347) 8.911 10.391 ( 12.682 -33.382 0.426) 35.712 10.540 ( 14.624 -21.451 0.379) 25.965 10.780 ( -1.298 -36.471 0.128) 36.494 11.441 ( 0.461 -31.712 0.082) 31.715 11.613 ( -11.887 -15.289 0.681) 19.378 11.704 ( -3.707 -0.979 -1.061) 3.978 12.134 ( -4.418 15.121 0.329) 15.757 12.283 ( -0.212 -3.045 -0.369) 3.074 14.440 ( 1.833 16.455 2.628) 16.765 14.472 ( -1.804 12.093 1.743) 12.350 14.848 ( -1.572 24.950 -1.852) 25.068 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 14.216 14.216 3.296) 20.373 1.146 ( 13.352 13.352 3.730) 19.248 2.014 ( 5.062 5.062 -2.067) 7.451 2.094 ( 11.759 11.759 0.967) 16.658 2.208 ( 7.453 7.453 0.195) 10.541 2.255 ( 11.530 11.530 -1.400) 16.366 2.396 ( 2.245 2.245 -3.015) 4.378 2.709 ( 6.557 6.557 0.165) 9.274 3.065 ( -0.137 -0.137 -1.121) 1.137 3.908 ( 14.442 14.442 0.277) 20.426 4.073 ( 11.950 11.950 -1.466) 16.964 5.491 ( -8.134 -8.134 2.023) 11.679 8.369 ( -9.865 -9.865 1.468) 14.028 8.403 ( -1.608 -1.608 1.111) 2.531 9.192 ( -6.282 -6.282 0.014) 8.884 10.053 ( 12.577 12.577 2.734) 17.996 11.642 ( -11.067 -11.067 -1.403) 15.714 11.837 ( 13.995 13.995 -13.149) 23.761 12.453 ( -11.102 -11.102 0.288) 15.703 12.570 ( -4.606 -4.606 15.796) 17.087 12.697 ( -14.128 -14.128 0.528) 19.987 14.047 ( 17.113 17.113 7.569) 25.357 14.911 ( -5.393 -5.393 -1.348) 7.745 15.378 ( 8.676 8.676 -18.901) 22.535 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 18.603 12.438 1.591) 22.434 1.482 ( 19.064 6.575 2.236) 20.289 2.082 ( 2.838 7.402 -1.361) 8.043 2.298 ( 7.575 0.710 0.229) 7.612 2.311 ( 5.701 8.366 0.057) 10.123 2.364 ( 1.556 11.367 -0.352) 11.478 2.604 ( 13.337 4.899 -2.731) 14.469 2.792 ( 3.641 0.772 2.809) 4.663 3.103 ( 2.815 5.880 -4.223) 7.768 4.064 ( 7.474 24.355 -0.268) 25.478 4.498 ( 24.972 1.847 -0.850) 25.054 5.319 ( -8.699 -5.999 1.864) 10.730 8.275 ( -0.894 -21.542 2.294) 21.682 8.532 ( 13.651 -22.534 0.484) 26.350 9.032 ( -8.960 -9.583 -0.343) 13.124 10.253 ( 8.046 -1.233 1.876) 8.353 11.413 ( -11.679 -15.169 -1.257) 19.185 12.031 ( 4.533 6.518 -7.441) 10.881 12.242 ( -10.101 -13.593 0.365) 16.939 12.349 ( -16.329 -9.111 2.597) 18.878 12.531 ( -3.878 -5.177 7.163) 9.651 14.367 ( 15.209 19.487 7.527) 25.840 14.800 ( -5.333 -1.188 0.206) 5.467 15.480 ( 1.857 17.137 -14.207) 22.337 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 19.425 10.885 1.036) 22.291 1.832 ( 15.868 6.307 0.762) 17.092 2.137 ( 2.813 6.938 -0.795) 7.529 2.352 ( 1.188 0.734 -1.897) 2.356 2.425 ( 4.002 18.198 2.221) 18.765 2.442 ( 5.142 0.286 0.175) 5.153 2.737 ( 2.539 7.196 -3.387) 8.349 2.934 ( 8.197 0.223 1.670) 8.369 3.143 ( 1.270 4.546 -1.794) 5.050 4.242 ( 10.348 23.126 -1.489) 25.379 4.964 ( 21.978 1.486 -0.644) 22.038 5.181 ( -4.900 -6.052 1.772) 7.986 8.247 ( -4.810 -13.423 1.843) 14.377 8.894 ( 22.001 -36.308 -0.151) 42.454 8.939 ( 3.150 -28.786 -0.536) 28.963 10.360 ( 2.315 -13.278 0.058) 13.479 11.194 ( -10.999 -21.496 -0.717) 24.157 11.922 ( -13.260 -9.320 -1.674) 16.294 11.990 ( -17.318 -14.645 1.172) 22.710 12.175 ( -1.064 -7.830 -2.163) 8.193 12.477 ( -1.740 6.095 4.465) 7.753 14.621 ( 9.796 19.447 5.813) 22.538 14.723 ( -1.616 6.061 1.084) 6.366 15.469 ( -2.320 21.972 -8.956) 23.841 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 13.273 9.192 -0.062) 16.145 2.084 ( 10.262 8.042 -0.112) 13.038 2.197 ( 4.009 7.227 1.000) 8.325 2.380 ( 2.103 1.088 -1.882) 3.025 2.486 ( 1.877 14.646 0.704) 14.782 2.515 ( 2.690 7.165 0.539) 7.673 2.782 ( 2.217 8.894 -3.258) 9.728 3.030 ( 2.091 1.035 -0.609) 2.411 3.151 ( -0.884 1.770 1.698) 2.607 4.438 ( 8.937 20.272 -2.908) 22.344 5.135 ( -0.069 -7.140 2.357) 7.520 5.330 ( 14.936 1.382 -0.395) 15.005 8.075 ( -10.543 0.449 -1.436) 10.649 9.155 ( 18.200 -46.652 0.335) 50.078 9.396 ( 28.040 -41.976 -0.162) 50.481 10.309 ( -8.464 -25.563 -0.766) 26.938 10.952 ( -15.098 -31.346 -0.274) 34.793 11.643 ( -13.592 -10.916 -0.059) 17.433 11.684 ( -12.602 -16.959 0.325) 21.131 12.150 ( -1.563 -10.772 -1.005) 10.931 12.457 ( -0.511 12.666 2.133) 12.855 14.665 ( -0.688 9.878 -0.711) 9.928 14.815 ( 6.235 21.590 6.532) 23.403 15.412 ( -2.990 24.503 -5.427) 25.274 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 2.214 6.940 -1.165) 7.377 2.200 ( 2.202 8.568 -1.508) 8.974 2.304 ( 3.327 6.081 2.307) 7.306 2.460 ( 5.669 4.125 -1.202) 7.113 2.504 ( 0.434 11.125 -0.172) 11.135 2.543 ( -0.266 14.500 1.083) 14.543 2.813 ( 0.716 10.994 -3.276) 11.494 3.056 ( 1.417 -0.049 0.644) 1.558 3.105 ( -3.138 0.343 1.070) 3.333 4.564 ( 3.480 18.210 -3.882) 18.941 5.150 ( 0.864 -7.838 3.255) 8.531 5.530 ( 5.291 1.394 -0.229) 5.476 7.913 ( -4.769 4.524 -3.879) 7.632 9.576 ( 23.353 -48.737 0.426) 54.045 9.959 ( 27.724 -37.724 0.035) 46.815 10.023 ( -19.781 -37.404 -0.256) 42.313 10.568 ( -23.233 -44.468 -0.196) 50.172 11.456 ( -4.835 -9.618 0.969) 10.808 11.526 ( -3.740 -16.251 -0.503) 16.683 12.125 ( -0.733 -12.591 -0.593) 12.626 12.452 ( -0.105 15.425 1.067) 15.462 14.658 ( -0.073 12.139 -1.076) 12.187 14.896 ( 2.017 22.611 6.241) 23.543 15.369 ( -1.244 25.557 -3.671) 25.849 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 16.728 16.728 0.592) 23.664 1.699 ( 14.859 14.859 1.983) 21.106 2.211 ( 4.880 4.880 -1.402) 7.042 2.325 ( 2.565 2.565 -0.309) 3.640 2.370 ( 2.368 2.368 -0.482) 3.384 2.625 ( 7.536 7.536 3.366) 11.176 2.761 ( 13.800 13.800 -1.482) 19.572 2.795 ( 0.688 0.688 0.953) 1.362 3.228 ( 4.817 4.817 -6.811) 9.632 4.510 ( 15.832 15.832 0.206) 22.390 4.612 ( 14.953 14.953 -0.526) 21.154 5.182 ( -7.722 -7.722 1.880) 11.082 7.926 ( -12.219 -12.219 1.805) 17.374 8.237 ( -7.009 -7.009 0.211) 9.914 8.831 ( -12.240 -12.240 -0.540) 17.318 10.191 ( -4.127 -4.127 1.506) 6.027 11.087 ( -17.379 -17.379 -0.930) 24.596 11.980 ( -12.566 -12.566 0.614) 17.782 12.007 ( -21.189 -21.189 0.516) 29.970 12.084 ( -2.734 -2.734 -5.574) 6.783 12.564 ( 3.997 3.997 6.664) 8.739 14.719 ( 14.506 14.506 5.612) 21.268 14.801 ( 3.000 3.000 1.397) 4.466 15.726 ( 8.064 8.064 -10.625) 15.587 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 17.845 14.932 -0.242) 23.269 2.013 ( 15.967 12.086 0.977) 20.049 2.276 ( 2.691 6.861 -0.729) 7.406 2.369 ( 1.651 1.106 -1.678) 2.601 2.445 ( 4.947 0.515 1.329) 5.148 2.735 ( 5.175 11.196 2.796) 12.646 2.823 ( 2.851 3.113 -0.514) 4.253 3.037 ( 11.499 10.928 -0.634) 15.876 3.267 ( -0.466 6.577 -5.265) 8.438 4.700 ( 8.497 23.042 -0.478) 24.563 5.023 ( 19.594 3.870 -0.045) 19.972 5.042 ( -4.483 -7.054 1.752) 8.540 7.831 ( 2.416 -24.116 1.378) 24.276 8.263 ( 9.518 -26.044 -0.093) 27.729 8.557 ( -14.705 -14.371 -0.797) 20.577 10.089 ( -7.407 -12.780 0.335) 14.775 10.743 ( -18.207 -23.677 -0.415) 29.871 11.581 ( -21.176 -24.994 0.363) 32.761 11.715 ( -14.878 -11.309 0.072) 18.688 11.978 ( -6.931 -13.723 -2.609) 15.594 12.637 ( 3.175 8.021 3.977) 9.499 14.815 ( 2.638 6.777 -0.445) 7.285 15.021 ( 11.974 17.396 6.098) 21.981 15.813 ( 1.540 12.981 -7.176) 14.912 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 8.372 10.729 -1.740) 13.720 2.282 ( 10.751 12.065 -0.742) 16.177 2.348 ( 5.247 7.544 0.850) 9.229 2.413 ( 4.829 3.005 -1.074) 5.788 2.535 ( 4.085 1.398 1.353) 4.525 2.830 ( 4.209 12.445 2.260) 13.330 2.905 ( 5.483 3.930 -1.577) 6.928 3.161 ( 0.644 12.671 -2.436) 12.919 3.242 ( -1.215 7.815 -0.748) 7.944 4.850 ( 6.310 20.407 -1.046) 21.386 4.969 ( -1.102 -8.861 2.011) 9.153 5.378 ( 14.551 3.634 -0.028) 14.998 7.960 ( 6.180 -17.201 0.014) 18.277 8.347 ( -1.678 -30.487 -0.765) 30.542 8.595 ( 23.620 -37.285 0.024) 44.137 9.844 ( -18.746 -19.847 -0.396) 27.304 10.349 ( -23.186 -29.544 0.018) 37.556 11.240 ( -12.539 -27.585 0.251) 30.302 11.414 ( -14.610 -13.012 -0.058) 19.565 11.859 ( -4.724 -19.186 -1.136) 19.792 12.684 ( 1.706 9.782 2.392) 10.214 14.869 ( 2.653 10.849 -1.027) 11.216 15.206 ( 6.920 17.691 5.569) 19.796 15.812 ( -0.986 16.098 -4.835) 16.837 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 1.116 7.253 -1.062) 7.415 2.393 ( 0.777 3.339 -0.742) 3.508 2.409 ( 2.900 12.454 -1.546) 12.881 2.545 ( 2.810 2.386 -1.687) 4.054 2.638 ( 6.286 10.098 2.685) 12.194 2.887 ( 1.435 12.275 1.718) 12.477 3.020 ( 5.715 5.499 -2.084) 8.200 3.114 ( -3.912 9.650 -2.729) 10.765 3.204 ( -2.480 12.572 1.545) 12.907 4.924 ( 1.413 7.349 -0.220) 7.487 4.986 ( 1.559 1.627 1.224) 2.564 5.574 ( 5.167 3.095 0.021) 6.023 7.946 ( -3.065 -3.141 -1.815) 4.749 8.588 ( 18.503 -49.559 -0.414) 52.902 9.142 ( 30.299 -41.818 0.367) 51.642 9.405 ( -21.702 -24.322 -0.236) 32.598 9.824 ( -29.379 -32.376 0.150) 43.719 11.095 ( -3.101 -27.516 0.139) 27.690 11.206 ( -5.695 -15.716 0.235) 16.717 11.798 ( -1.530 -20.929 -0.887) 21.004 12.706 ( 0.526 10.431 1.658) 10.575 14.908 ( 1.097 12.889 -1.322) 13.003 15.294 ( 2.196 17.706 5.280) 18.606 15.793 ( -0.653 17.536 -3.682) 17.931 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 15.358 15.358 -1.693) 21.786 2.281 ( 14.153 14.153 0.963) 20.038 2.388 ( 4.577 4.577 -1.235) 6.589 2.395 ( 1.574 1.574 -0.990) 2.436 2.483 ( 4.190 4.190 2.773) 6.542 2.859 ( 4.322 4.322 -1.770) 6.363 2.919 ( 5.921 5.921 3.549) 9.095 3.300 ( 13.467 13.467 -0.721) 19.059 3.357 ( 2.344 2.344 -5.213) 6.177 4.878 ( -7.874 -7.874 1.769) 11.275 5.099 ( 13.811 13.811 0.285) 19.533 5.167 ( 12.652 12.652 -0.247) 17.894 7.478 ( -9.898 -9.898 0.237) 14.000 7.940 ( -6.114 -6.114 0.130) 8.647 8.260 ( -16.427 -16.427 -0.428) 23.235 9.873 ( -10.731 -10.731 0.646) 15.189 10.286 ( -23.256 -23.256 -0.047) 32.890 11.059 ( -26.796 -26.796 0.032) 37.895 11.490 ( -12.966 -12.966 0.351) 18.340 11.650 ( -17.736 -17.736 -2.202) 25.178 12.764 ( 4.917 4.917 3.090) 7.609 14.952 ( 6.950 6.950 -0.982) 9.878 15.311 ( 12.115 12.115 5.127) 17.884 15.986 ( 5.346 5.346 -5.296) 9.230 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 1.681 5.246 -0.965) 5.592 2.428 ( 1.935 3.461 -0.468) 3.992 2.498 ( 6.056 2.407 -1.459) 6.679 2.550 ( 10.025 14.239 0.076) 17.414 2.652 ( 13.260 12.636 2.464) 18.481 2.959 ( 5.893 3.546 -1.968) 7.153 3.021 ( 4.085 7.386 2.936) 8.936 3.363 ( -1.170 6.764 -3.787) 7.840 3.503 ( 6.443 16.625 -0.455) 17.836 4.755 ( -4.155 -11.047 1.596) 11.910 5.252 ( 5.509 18.450 -0.043) 19.255 5.467 ( 13.368 5.151 0.157) 14.327 7.472 ( 8.781 -23.241 -0.901) 24.861 7.949 ( -14.203 -17.547 -0.141) 22.575 8.036 ( 15.353 -18.155 0.550) 23.783 9.578 ( -21.344 -7.963 0.617) 22.789 9.816 ( -25.644 -24.924 0.153) 35.761 10.629 ( -14.972 -33.985 0.233) 37.138 11.146 ( -19.438 -14.007 -0.489) 23.964 11.410 ( -7.477 -26.134 -1.088) 27.204 12.833 ( 2.402 5.639 2.430) 6.593 15.073 ( 5.145 9.635 -1.478) 11.023 15.494 ( 6.747 11.815 4.398) 14.299 16.045 ( 1.273 8.176 -3.900) 9.148 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 0.432 3.480 -0.446) 3.535 2.456 ( 0.816 4.561 0.104) 4.635 2.564 ( 1.504 0.540 -0.683) 1.738 2.681 ( 3.240 14.594 -0.991) 14.982 2.889 ( 8.653 14.646 0.937) 17.037 3.054 ( 1.117 6.579 1.743) 6.897 3.071 ( 2.492 3.101 -0.593) 4.022 3.331 ( -1.442 10.197 -2.734) 10.655 3.557 ( 0.225 19.641 -0.222) 19.643 4.716 ( -0.506 -13.417 1.390) 13.498 5.327 ( 2.045 17.603 -0.104) 17.721 5.647 ( 4.773 4.212 0.214) 6.370 7.728 ( 8.961 -27.008 -1.480) 28.494 7.754 ( -1.486 -25.241 -0.434) 25.288 8.466 ( 24.345 -25.196 1.190) 35.056 9.121 ( -19.015 -5.337 0.471) 19.756 9.285 ( -26.084 -22.806 -0.067) 34.648 10.472 ( -2.937 -35.578 0.800) 35.708 10.860 ( -8.060 -19.066 -0.433) 20.704 11.315 ( -2.419 -28.122 -1.038) 28.245 12.863 ( 0.702 5.879 2.064) 6.270 15.143 ( 1.883 10.844 -1.777) 11.149 15.580 ( 2.117 11.582 4.030) 12.445 16.055 ( 0.074 9.628 -3.176) 10.139 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 1.266 1.266 0.186) 1.800 2.513 ( 2.940 2.940 -0.450) 4.182 2.536 ( 2.530 2.530 -0.018) 3.578 2.811 ( 11.126 11.126 0.739) 15.752 2.929 ( 14.012 14.012 0.865) 19.834 3.035 ( 4.454 4.454 -1.551) 6.488 3.154 ( 5.926 5.926 2.619) 8.780 3.458 ( 3.203 3.203 -3.338) 5.627 3.782 ( 10.745 10.745 -1.090) 15.234 4.554 ( -8.755 -8.755 1.054) 12.427 5.548 ( 8.775 8.775 0.373) 12.416 5.572 ( 7.885 7.885 0.131) 11.152 7.205 ( -3.746 -3.746 -2.363) 5.800 7.610 ( -15.804 -15.804 0.460) 22.355 7.921 ( 6.173 6.173 1.123) 8.802 9.364 ( -22.136 -22.136 0.077) 31.305 9.441 ( -10.433 -10.433 1.833) 14.868 10.000 ( -25.840 -25.840 0.357) 36.544 10.857 ( -20.612 -20.612 -1.386) 29.182 10.918 ( -16.576 -16.576 -0.437) 23.446 12.912 ( 2.664 2.664 2.361) 4.446 15.233 ( 6.519 6.519 -1.947) 9.422 15.671 ( 6.422 6.422 3.491) 9.730 16.151 ( 3.157 3.157 -3.105) 5.438 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( 0.432 1.398 0.572) 1.571 2.547 ( 0.869 3.858 0.623) 4.003 2.579 ( 1.278 1.161 -0.017) 1.726 2.950 ( 3.165 11.950 0.125) 12.363 3.105 ( 3.233 2.292 -0.460) 3.990 3.160 ( 6.461 9.717 2.405) 11.914 3.237 ( 2.368 12.371 0.900) 12.627 3.496 ( 0.857 6.581 -3.082) 7.317 3.897 ( 1.631 14.413 -1.335) 14.567 4.445 ( -2.254 -13.798 0.259) 13.984 5.618 ( 1.638 11.811 0.309) 11.928 5.726 ( 4.326 3.540 0.310) 5.598 7.260 ( 5.652 -13.493 -3.476) 15.037 7.383 ( -6.735 -17.378 0.639) 18.648 8.201 ( 17.795 -2.161 1.772) 18.013 8.935 ( -19.976 -13.229 -0.395) 23.963 9.112 ( -15.433 2.123 1.838) 15.686 9.756 ( -3.044 -35.812 1.531) 35.974 10.494 ( -10.894 -17.353 -0.881) 20.508 10.737 ( -4.715 -29.517 -0.979) 29.908 12.944 ( 0.756 2.730 2.283) 3.638 15.320 ( 2.294 7.091 -2.240) 7.782 15.751 ( 1.991 6.214 3.012) 7.187 16.185 ( 0.722 4.200 -2.669) 5.028 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( 0.470 0.470 1.180) 1.354 2.598 ( 1.230 1.230 0.787) 1.909 2.601 ( 0.858 0.858 0.908) 1.515 3.113 ( 3.965 3.965 0.772) 5.661 3.138 ( 1.376 1.376 0.357) 1.978 3.274 ( 2.796 2.796 3.241) 5.112 3.482 ( 9.147 9.147 0.699) 12.955 3.584 ( 2.314 2.314 -3.240) 4.606 4.090 ( 4.372 4.372 -2.125) 6.538 4.217 ( -7.353 -7.353 -1.255) 10.475 5.775 ( 2.882 2.882 0.400) 4.095 5.777 ( 2.618 2.618 0.386) 3.722 7.122 ( -5.848 -5.848 0.657) 8.296 7.175 ( -0.711 -0.711 -4.799) 4.903 8.304 ( 8.371 8.371 2.230) 12.047 8.740 ( -7.051 -7.051 -0.872) 10.010 9.134 ( -4.437 -4.437 2.815) 6.878 9.211 ( -12.064 -12.064 2.377) 17.227 10.228 ( -9.395 -9.395 -1.011) 13.325 10.276 ( -13.079 -13.079 -0.887) 18.518 12.977 ( 0.761 0.761 2.364) 2.598 15.414 ( 2.454 2.454 -2.523) 4.291 15.829 ( 1.916 1.916 2.458) 3.658 16.234 ( 1.096 1.096 -2.379) 2.839 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.000 6.529) 6.529 0.585 ( -0.000 -0.000 6.529) 6.529 1.146 ( 0.000 0.000 14.081) 14.081 1.544 ( -0.000 0.000 -3.231) 3.231 1.544 ( 0.000 0.000 -3.231) 3.231 1.920 ( 0.000 0.000 0.556) 0.556 1.920 ( -0.000 -0.000 0.556) 0.556 2.674 ( -0.000 0.000 -10.010) 10.010 3.256 ( -0.000 0.000 0.096) 0.096 3.256 ( 0.000 0.000 0.096) 0.096 3.747 ( 0.000 0.000 2.949) 2.949 6.019 ( 0.000 0.000 0.065) 0.065 8.421 ( -0.000 -0.000 0.731) 0.731 8.421 ( 0.000 0.000 0.731) 0.731 8.738 ( 0.000 0.000 -0.838) 0.838 8.738 ( -0.000 -0.000 -0.838) 0.838 9.386 ( 0.000 0.000 0.276) 0.276 12.035 ( 0.000 0.000 -0.175) 0.175 12.941 ( 0.000 0.000 0.260) 0.260 12.941 ( 0.000 0.000 0.260) 0.260 13.246 ( 0.000 0.000 -0.164) 0.164 13.246 ( -0.000 -0.000 -0.164) 0.164 15.342 ( -0.000 0.000 2.423) 2.423 15.387 ( 0.000 0.000 -1.058) 1.058 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 18.436 0.000 4.532) 18.985 0.871 ( 7.170 0.000 12.273) 14.214 1.038 ( 12.339 0.000 -1.699) 12.456 1.583 ( 3.731 0.000 -2.988) 4.780 1.756 ( 16.327 0.000 -1.391) 16.386 1.930 ( 0.972 0.000 0.523) 1.104 2.138 ( 16.646 0.000 4.685) 17.293 2.518 ( -9.165 0.000 -8.161) 12.272 3.249 ( -0.629 0.000 0.077) 0.634 3.383 ( 4.574 0.000 0.039) 4.574 3.650 ( 1.818 0.000 1.580) 2.409 5.916 ( -9.499 0.000 0.659) 9.521 8.539 ( 11.878 0.000 0.701) 11.899 8.849 ( 11.245 0.000 -0.788) 11.273 8.910 ( 14.122 0.000 0.303) 14.125 9.383 ( 1.111 0.000 0.212) 1.131 9.506 ( 81.840 0.000 -12.475) 82.785 11.990 ( -4.231 0.000 -0.351) 4.245 12.913 ( -2.827 0.000 0.213) 2.835 13.103 ( 11.555 0.000 4.488) 12.396 13.210 ( -3.665 0.000 -0.125) 3.667 13.220 ( 0.931 0.000 -2.577) 2.740 15.019 ( -27.957 0.000 0.193) 27.957 15.313 ( -6.638 0.000 -0.300) 6.644 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 7.390 0.000 5.292) 9.089 1.186 ( 19.316 0.000 2.638) 19.495 1.566 ( 28.275 0.000 -2.691) 28.403 1.678 ( 5.667 0.000 -2.380) 6.146 1.956 ( 1.623 0.000 0.431) 1.679 2.092 ( 16.284 0.000 -2.057) 16.413 2.327 ( 1.259 0.000 2.548) 2.842 2.557 ( 14.208 0.000 -1.266) 14.264 3.232 ( -1.183 0.000 0.028) 1.184 3.331 ( -3.797 0.000 1.320) 4.020 3.959 ( 23.217 0.000 -1.732) 23.282 5.694 ( -12.208 0.000 0.974) 12.247 8.870 ( 21.514 0.000 0.611) 21.522 9.033 ( -4.820 0.000 2.042) 5.235 9.164 ( 20.579 0.000 -0.644) 20.589 9.574 ( 19.293 0.000 0.255) 19.294 10.830 ( 48.899 0.000 -10.242) 49.960 11.892 ( -5.027 0.000 -0.742) 5.082 12.830 ( -5.634 0.000 0.086) 5.635 12.945 ( -18.963 0.000 6.677) 20.104 13.102 ( -7.399 0.000 -0.025) 7.399 13.596 ( 24.629 0.000 2.865) 24.795 14.544 ( -15.455 0.000 -9.172) 17.972 15.133 ( -11.500 0.000 -0.358) 11.505 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 18.148 0.000 2.311) 18.294 1.526 ( 15.184 0.000 1.565) 15.264 1.791 ( 5.691 0.000 -1.622) 5.917 1.990 ( 1.780 0.000 0.298) 1.805 2.024 ( 17.399 0.000 -3.447) 17.737 2.326 ( 7.073 0.000 -0.140) 7.075 2.369 ( 3.696 0.000 -1.445) 3.969 2.876 ( 16.598 0.000 3.462) 16.955 3.204 ( -1.553 0.000 -0.027) 1.553 3.332 ( 5.029 0.000 -0.448) 5.049 4.447 ( 25.610 0.000 -1.534) 25.656 5.471 ( -9.892 0.000 0.958) 9.938 8.803 ( -17.214 0.000 2.141) 17.346 9.353 ( 27.185 0.000 0.479) 27.189 9.631 ( 26.727 0.000 -0.422) 26.730 9.986 ( 20.641 0.000 0.594) 20.650 11.454 ( 16.389 0.000 -3.255) 16.709 11.846 ( 2.696 0.000 -1.174) 2.941 12.492 ( -24.526 0.000 4.272) 24.895 12.694 ( -8.373 0.000 -0.083) 8.373 12.921 ( -11.239 0.000 0.089) 11.240 13.996 ( 15.118 0.000 10.743) 18.546 14.439 ( 1.815 0.000 -15.564) 15.670 14.884 ( -13.294 0.000 -0.469) 13.302 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 21.299 0.000 1.773) 21.373 1.775 ( 10.400 0.000 0.845) 10.434 1.893 ( 4.589 0.000 -0.838) 4.665 2.022 ( 1.461 0.000 0.127) 1.466 2.243 ( 6.196 0.000 -2.285) 6.604 2.416 ( 3.317 0.000 -0.857) 3.425 2.423 ( 1.025 0.000 -0.849) 1.331 3.144 ( 9.672 0.000 4.547) 10.687 3.173 ( -1.603 0.000 -0.068) 1.604 3.529 ( 13.714 0.000 -3.370) 14.122 4.923 ( 22.433 0.000 -0.991) 22.455 5.336 ( -3.517 0.000 0.967) 3.648 8.399 ( -23.100 0.000 0.755) 23.112 9.900 ( 28.096 0.000 0.343) 28.098 10.184 ( 29.301 0.000 -0.150) 29.302 10.348 ( 16.326 0.000 0.282) 16.329 11.568 ( 0.573 0.000 -0.348) 0.671 11.968 ( -0.719 0.000 4.738) 4.793 12.094 ( -8.966 0.000 -4.481) 10.023 12.506 ( -10.788 0.000 -0.253) 10.791 12.663 ( -15.107 0.000 0.157) 15.108 14.203 ( 6.665 0.000 9.973) 11.996 14.498 ( 2.643 0.000 -11.406) 11.708 14.642 ( -10.786 0.000 -0.145) 10.787 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( 6.031 0.000 0.263) 6.037 1.961 ( 18.972 0.000 2.114) 19.089 1.967 ( 3.022 0.000 -0.057) 3.023 2.044 ( 0.783 0.000 -0.082) 0.787 2.312 ( 1.671 0.000 -0.431) 1.726 2.425 ( -0.216 0.000 0.879) 0.905 2.466 ( 1.776 0.000 -3.493) 3.918 3.145 ( -1.232 0.000 -0.086) 1.234 3.236 ( 0.122 0.000 4.212) 4.214 3.794 ( 11.992 0.000 -5.405) 13.154 5.296 ( 14.801 0.000 -0.255) 14.803 5.332 ( 2.755 0.000 1.190) 3.001 7.958 ( -20.426 0.000 -1.681) 20.495 10.415 ( 23.659 0.000 0.257) 23.661 10.620 ( 11.330 0.000 0.079) 11.330 10.752 ( 28.304 0.000 0.152) 28.305 11.579 ( 1.091 0.000 0.627) 1.258 11.731 ( -11.971 0.000 0.653) 11.989 12.162 ( 4.193 0.000 -1.394) 4.419 12.282 ( -11.715 0.000 -0.348) 11.720 12.334 ( -18.386 0.000 0.061) 18.386 14.260 ( -0.047 0.000 4.082) 4.082 14.473 ( -6.576 0.000 0.247) 6.581 14.546 ( 2.448 0.000 -3.562) 4.322 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 1.198 0.000 0.676) 1.375 2.018 ( 2.175 0.000 -0.463) 2.224 2.051 ( -0.106 0.000 -0.087) 0.137 2.245 ( 8.725 0.000 1.954) 8.941 2.323 ( -0.656 0.000 1.372) 1.521 2.436 ( 1.630 0.000 0.928) 1.876 2.483 ( -0.121 0.000 -3.802) 3.804 3.128 ( -0.466 0.000 -0.087) 0.474 3.195 ( -2.508 0.000 2.770) 3.737 3.960 ( 4.505 0.000 -6.051) 7.543 5.382 ( 1.914 0.000 2.053) 2.807 5.502 ( 5.395 0.000 -0.318) 5.405 7.665 ( -8.266 0.000 -3.559) 9.000 10.769 ( 10.705 0.000 0.261) 10.708 10.779 ( 4.492 0.000 0.287) 4.501 11.246 ( 19.566 0.000 0.557) 19.574 11.566 ( -4.568 0.000 -1.233) 4.731 11.604 ( 0.939 0.000 1.297) 1.601 11.972 ( -16.039 0.000 -0.050) 16.039 12.091 ( -6.440 0.000 -0.631) 6.470 12.207 ( 0.828 0.000 -0.264) 0.869 14.256 ( 0.342 0.000 1.471) 1.511 14.368 ( -3.712 0.000 -0.426) 3.737 14.588 ( 1.308 0.000 0.707) 1.487 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 9.375 9.375 4.575) 14.026 0.856 ( -2.847 -2.847 7.867) 8.837 1.332 ( 23.947 23.947 -0.855) 33.877 1.684 ( 6.576 6.576 -3.224) 9.843 1.841 ( 10.000 10.000 -1.295) 14.201 1.977 ( 3.226 3.226 0.550) 4.596 2.248 ( 8.721 8.721 6.670) 14.021 2.458 ( -2.138 -2.138 -8.457) 8.982 3.263 ( -4.719 -4.719 0.574) 6.698 3.441 ( 9.076 9.076 0.149) 12.837 3.667 ( 5.011 5.011 0.091) 7.088 5.840 ( -7.377 -7.377 0.840) 10.467 8.439 ( 0.637 0.637 0.906) 1.277 8.658 ( -4.203 -4.203 -0.277) 5.950 9.312 ( 23.649 23.649 0.479) 33.448 9.352 ( -2.037 -2.037 0.249) 2.892 10.265 ( 54.858 54.858 -12.893) 78.645 11.934 ( -5.301 -5.301 -0.503) 7.514 12.809 ( -6.523 -6.523 0.179) 9.226 13.112 ( -6.865 -6.865 0.017) 9.708 13.168 ( -3.588 -3.588 6.338) 8.119 13.422 ( 21.448 21.448 -1.038) 30.349 14.818 ( -16.421 -16.421 -4.272) 23.613 15.255 ( -5.759 -5.759 -0.349) 8.152 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 9.717 3.155 3.897) 10.934 1.116 ( 19.518 -1.182 2.664) 19.734 1.789 ( 7.275 10.516 -1.926) 12.931 1.806 ( 20.244 17.339 -1.017) 26.674 2.035 ( 3.592 7.173 0.408) 8.032 2.112 ( 14.390 2.476 -2.279) 14.778 2.315 ( 0.790 -0.854 0.069) 1.166 2.596 ( 13.204 4.301 0.144) 13.888 3.145 ( -5.799 -5.341 0.627) 7.909 3.542 ( 2.427 17.244 0.256) 17.416 3.966 ( 22.784 0.926 -1.352) 22.842 5.653 ( -11.012 -4.279 1.027) 11.858 8.627 ( 17.071 -16.800 0.705) 23.961 8.687 ( 5.147 -19.540 0.696) 20.218 9.265 ( -4.415 -0.306 0.236) 4.431 9.797 ( 23.444 17.721 0.957) 29.403 11.169 ( 34.606 26.420 -7.755) 44.224 11.811 ( -6.344 -7.897 -0.849) 10.165 12.678 ( -7.259 -11.298 0.173) 13.431 12.891 ( -17.153 -5.791 3.637) 18.466 13.015 ( -9.902 -8.472 3.435) 13.477 13.894 ( 23.062 23.697 8.922) 34.249 14.579 ( -4.655 4.705 -15.788) 17.119 15.098 ( -10.057 -3.361 -0.874) 10.640 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 18.288 4.450 1.862) 18.913 1.487 ( 17.493 -1.596 1.403) 17.622 1.890 ( 5.038 8.021 -1.686) 9.621 2.082 ( 3.927 10.657 1.891) 11.514 2.169 ( 10.886 10.330 -2.950) 15.294 2.323 ( 6.659 -0.299 0.939) 6.731 2.385 ( 6.275 2.897 -3.627) 7.805 2.874 ( 14.371 -0.091 3.355) 14.757 3.067 ( -1.619 -6.431 -0.901) 6.693 3.611 ( 5.537 20.351 -0.246) 21.092 4.451 ( 25.595 0.560 -1.197) 25.629 5.442 ( -9.690 -2.955 0.992) 10.179 8.699 ( -8.268 -12.426 2.025) 15.062 9.050 ( 25.237 -25.895 0.343) 36.161 9.292 ( 10.478 -19.925 -0.338) 22.515 10.205 ( 18.288 10.368 0.683) 21.034 11.551 ( 2.102 2.804 -1.779) 3.930 11.799 ( 9.539 -0.634 -2.178) 9.804 12.493 ( -20.261 -0.901 3.303) 20.548 12.521 ( -9.783 -13.391 -0.066) 16.584 12.807 ( -11.630 -9.949 1.259) 15.356 14.241 ( 12.907 19.121 14.999) 27.516 14.625 ( 6.306 17.152 -17.856) 25.550 14.881 ( -11.526 0.632 -2.208) 11.753 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 20.636 3.807 1.441) 21.033 1.779 ( 12.257 1.109 0.565) 12.320 1.984 ( 4.562 6.617 -0.922) 8.090 2.136 ( 2.065 12.846 1.066) 13.054 2.288 ( 2.905 2.477 -1.616) 4.146 2.429 ( 3.367 1.103 0.109) 3.545 2.478 ( 3.339 6.866 -2.555) 8.051 3.045 ( 1.956 -6.932 1.122) 7.290 3.139 ( 8.254 -1.825 1.276) 8.549 3.772 ( 10.515 19.920 -1.792) 22.596 4.927 ( 22.443 0.510 -0.798) 22.463 5.305 ( -3.856 -3.129 0.977) 5.061 8.392 ( -20.388 -1.319 0.827) 20.447 9.577 ( 27.991 -29.829 0.115) 40.906 9.627 ( 21.199 -37.503 0.140) 43.080 10.512 ( 13.166 0.139 -0.073) 13.167 11.501 ( -3.151 -9.534 -0.348) 10.047 11.968 ( 2.962 -1.195 0.462) 3.227 12.130 ( -15.699 2.687 -0.524) 15.936 12.341 ( -7.932 -12.040 -0.243) 14.420 12.563 ( -13.166 -7.362 0.835) 15.108 14.440 ( 7.754 18.903 12.219) 23.807 14.659 ( -8.022 2.054 0.094) 8.281 14.739 ( 1.971 22.464 -13.802) 26.439 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 11.751 2.385 1.394) 12.071 1.970 ( 9.038 3.006 -0.452) 9.535 2.083 ( 7.512 6.362 0.503) 9.857 2.164 ( 0.881 14.106 0.591) 14.146 2.323 ( 1.060 0.661 -0.959) 1.575 2.457 ( 0.456 2.624 0.445) 2.700 2.531 ( 2.061 7.289 -2.595) 8.007 3.069 ( 0.723 -5.341 -0.462) 5.410 3.223 ( 0.038 -1.570 2.704) 3.127 3.983 ( 9.917 17.038 -3.529) 20.027 5.289 ( 4.513 -2.995 1.436) 5.603 5.304 ( 12.658 -0.444 -0.475) 12.675 7.989 ( -18.992 2.882 -1.486) 19.267 10.053 ( 21.258 -41.448 0.446) 46.584 10.115 ( 26.354 -28.889 0.083) 39.104 10.715 ( 7.282 -14.348 -0.439) 16.096 11.461 ( -1.122 -16.341 0.197) 16.381 11.842 ( -10.647 2.920 0.820) 11.071 11.884 ( -13.095 -16.213 -0.907) 20.860 12.272 ( -0.190 -3.773 -0.552) 3.818 12.312 ( -11.693 2.196 0.535) 11.910 14.484 ( -3.459 10.676 1.894) 11.381 14.584 ( 1.150 17.103 6.546) 18.350 14.766 ( 1.048 21.243 -7.815) 22.659 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 2.239 3.841 -0.323) 4.457 2.069 ( 1.548 2.938 -0.079) 3.322 2.171 ( 0.114 14.552 0.396) 14.558 2.287 ( 7.090 3.552 2.348) 8.271 2.338 ( 0.587 1.707 -1.256) 2.199 2.471 ( 1.106 3.362 1.508) 3.847 2.556 ( 0.418 7.555 -2.640) 8.014 3.078 ( 0.315 -3.823 -1.005) 3.965 3.180 ( -2.687 -1.470 2.292) 3.825 4.123 ( 3.885 15.219 -4.302) 16.286 5.337 ( 1.762 -4.491 1.924) 5.194 5.506 ( 5.411 0.502 -0.264) 5.441 7.715 ( -7.742 4.901 -3.243) 9.719 10.400 ( 11.992 -33.343 0.270) 35.435 10.547 ( 14.908 -21.658 0.215) 26.294 10.782 ( -0.043 -36.845 0.030) 36.845 11.439 ( -1.683 -36.872 -0.150) 36.911 11.631 ( -9.128 -10.641 0.681) 14.037 11.683 ( -4.721 -0.290 -0.651) 4.775 12.140 ( -4.951 15.942 0.202) 16.694 12.275 ( 0.092 -3.125 -0.268) 3.138 14.435 ( -1.110 8.228 -0.598) 8.324 14.586 ( -0.637 25.383 5.119) 25.902 14.790 ( 0.936 19.078 -2.995) 19.334 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 11.822 11.822 2.085) 16.849 1.229 ( 12.184 12.184 2.739) 17.447 1.962 ( 6.381 6.381 -1.918) 9.225 2.134 ( 12.483 12.483 2.606) 17.845 2.191 ( 7.583 7.583 -1.787) 10.872 2.229 ( 10.365 10.365 -0.670) 14.673 2.328 ( 4.409 4.409 -2.341) 6.661 2.719 ( 7.678 7.678 0.542) 10.872 3.043 ( -4.682 -4.682 -0.665) 6.654 3.913 ( 14.417 14.417 0.177) 20.390 4.043 ( 12.688 12.688 -0.902) 17.967 5.529 ( -8.130 -8.130 1.104) 11.551 8.398 ( -9.165 -9.165 0.817) 12.986 8.428 ( -1.954 -1.954 0.836) 2.887 9.192 ( -6.610 -6.610 -0.044) 9.348 10.108 ( 12.870 12.870 1.663) 18.276 11.613 ( -11.133 -11.133 -0.891) 15.769 11.639 ( 19.352 19.352 -4.675) 27.765 12.459 ( -10.960 -10.960 0.211) 15.502 12.707 ( -13.958 -13.958 0.307) 19.741 12.818 ( -9.515 -9.515 6.067) 14.760 14.318 ( 17.640 17.640 17.317) 30.368 14.749 ( 10.562 10.562 -18.213) 23.554 15.025 ( -2.422 -2.422 -6.088) 6.986 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 17.552 11.256 1.133) 20.881 1.532 ( 17.208 6.795 1.667) 18.576 2.049 ( 3.500 7.866 -1.204) 8.693 2.276 ( 2.354 1.730 -1.213) 3.163 2.316 ( 7.522 3.661 0.132) 8.367 2.397 ( 6.836 15.312 2.588) 16.967 2.533 ( 10.744 10.483 -3.169) 15.342 2.869 ( 6.864 -0.706 3.968) 7.960 2.995 ( 1.259 -0.426 -4.911) 5.087 4.059 ( 6.689 24.665 -0.121) 25.556 4.481 ( 25.205 2.875 -0.506) 25.373 5.356 ( -8.900 -5.911 1.060) 10.736 8.322 ( 0.036 -22.365 1.454) 22.412 8.543 ( 12.819 -22.604 0.381) 25.989 9.023 ( -9.659 -9.699 -0.344) 13.693 10.292 ( 6.270 -0.825 1.183) 6.433 11.387 ( -11.221 -14.953 -0.779) 18.711 11.916 ( 8.202 7.361 -2.815) 11.374 12.250 ( -10.159 -13.393 0.242) 16.812 12.379 ( -18.408 -13.874 0.580) 23.058 12.663 ( -6.666 -1.798 3.585) 7.780 14.604 ( 12.691 17.519 12.792) 25.132 14.803 ( -3.984 0.034 -0.179) 3.988 15.111 ( 8.585 20.788 -16.462) 27.872 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 19.095 9.551 0.760) 21.364 1.848 ( 14.317 6.482 0.515) 15.725 2.119 ( 3.859 7.264 -0.615) 8.248 2.313 ( 1.547 0.848 -1.179) 2.122 2.442 ( 5.379 4.726 -0.014) 7.161 2.488 ( 2.571 16.295 2.712) 16.718 2.662 ( 3.596 9.707 -2.810) 10.726 2.957 ( 2.910 -1.307 0.341) 3.208 3.107 ( 7.297 -0.872 -1.000) 7.417 4.214 ( 8.894 24.368 -0.793) 25.953 4.951 ( 22.228 2.222 -0.375) 22.342 5.215 ( -4.769 -5.989 1.005) 7.721 8.285 ( -7.418 -12.830 1.204) 14.869 8.893 ( 21.836 -36.460 0.072) 42.499 8.924 ( 3.828 -29.958 -0.589) 30.207 10.361 ( 0.677 -13.000 0.048) 13.017 11.179 ( -10.403 -21.386 -0.440) 23.786 11.893 ( -10.567 -7.100 -0.800) 12.756 12.011 ( -18.365 -16.110 0.584) 24.436 12.140 ( -0.855 -9.020 -0.888) 9.103 12.558 ( -4.097 7.023 2.202) 8.424 14.709 ( -3.878 4.553 0.876) 6.044 14.832 ( 9.818 18.876 8.530) 22.923 15.232 ( 3.348 24.598 -10.647) 27.011 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 11.315 7.104 0.428) 13.367 2.071 ( 8.426 7.532 -0.729) 11.326 2.222 ( 8.144 7.769 0.828) 11.286 2.338 ( 1.159 1.125 -1.399) 2.137 2.504 ( 0.673 7.784 0.733) 7.847 2.535 ( 3.091 16.089 0.888) 16.407 2.720 ( 2.619 10.323 -1.880) 10.815 2.999 ( 1.476 -0.777 -1.352) 2.147 3.190 ( 0.558 -0.959 1.205) 1.638 4.383 ( 7.758 22.762 -1.558) 24.098 5.179 ( 0.715 -7.500 1.254) 7.638 5.322 ( 15.175 1.817 -0.242) 15.285 8.046 ( -13.957 1.744 -0.916) 14.096 9.163 ( 18.820 -47.408 0.249) 51.007 9.392 ( 28.167 -42.071 -0.131) 50.630 10.293 ( -8.499 -25.399 -0.473) 26.788 10.947 ( -14.836 -31.126 -0.174) 34.481 11.644 ( -12.372 -10.560 0.068) 16.266 11.690 ( -13.430 -17.188 0.167) 21.813 12.130 ( -0.861 -10.928 -0.582) 10.977 12.499 ( -2.043 13.225 1.220) 13.437 14.653 ( -1.688 9.339 -0.296) 9.495 14.989 ( 6.029 20.431 8.203) 22.827 15.258 ( -0.030 25.493 -7.663) 26.620 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 1.929 5.989 -0.278) 6.298 2.169 ( 2.276 8.214 -0.951) 8.576 2.337 ( 0.826 1.783 0.656) 2.072 2.415 ( 4.805 5.919 -1.696) 7.811 2.530 ( 2.984 15.665 1.197) 15.992 2.574 ( 0.478 11.548 1.369) 11.638 2.758 ( 1.095 12.311 -1.425) 12.441 3.019 ( 0.660 -1.662 -1.866) 2.585 3.153 ( -2.673 -0.421 1.570) 3.128 4.493 ( 3.059 21.486 -1.955) 21.791 5.209 ( 1.332 -8.615 1.583) 8.860 5.526 ( 5.387 1.646 -0.135) 5.635 7.835 ( -6.135 6.424 -2.363) 9.192 9.584 ( 22.955 -49.127 0.248) 54.226 9.959 ( 28.097 -37.971 0.019) 47.236 10.017 ( -19.055 -37.615 -0.185) 42.167 10.565 ( -23.329 -43.637 -0.102) 49.481 11.475 ( -4.301 -10.348 0.590) 11.222 11.516 ( -4.277 -15.628 -0.286) 16.206 12.113 ( -0.602 -12.894 -0.384) 12.914 12.474 ( -0.615 16.129 0.661) 16.154 14.636 ( -0.279 12.017 -0.660) 12.038 15.064 ( 1.735 21.693 8.232) 23.267 15.252 ( -0.208 25.382 -6.667) 26.244 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 15.834 15.834 0.519) 22.398 1.743 ( 14.076 14.076 1.484) 19.962 2.178 ( 4.962 4.962 -1.109) 7.105 2.302 ( 1.619 1.619 -1.046) 2.517 2.374 ( 4.025 4.025 0.438) 5.709 2.691 ( 6.169 6.169 1.694) 8.887 2.730 ( 14.250 14.250 -0.930) 20.174 2.863 ( 1.946 1.946 6.127) 6.717 3.043 ( 4.219 4.219 -9.308) 11.057 4.515 ( 15.816 15.816 0.135) 22.368 4.602 ( 15.142 15.142 -0.301) 21.416 5.218 ( -7.772 -7.772 1.076) 11.044 7.963 ( -12.564 -12.564 1.135) 17.804 8.242 ( -7.450 -7.450 0.190) 10.537 8.819 ( -12.418 -12.418 -0.421) 17.567 10.222 ( -5.190 -5.190 0.957) 7.403 11.069 ( -16.889 -16.889 -0.569) 23.892 11.989 ( -1.007 -1.007 -2.471) 2.852 11.992 ( -12.484 -12.484 0.388) 17.659 12.017 ( -21.372 -21.372 0.307) 30.226 12.679 ( 1.882 1.882 3.080) 4.071 14.793 ( 0.140 0.140 0.753) 0.779 14.923 ( 14.748 14.748 8.281) 22.441 15.456 ( 13.316 13.316 -11.211) 21.916 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 16.821 13.673 -0.001) 21.677 2.035 ( 14.535 12.426 0.742) 19.137 2.257 ( 3.938 6.382 -0.721) 7.534 2.337 ( 1.830 1.697 -0.943) 2.668 2.471 ( 5.239 1.543 0.782) 5.517 2.765 ( 3.315 3.445 -0.206) 4.786 2.863 ( 2.797 14.520 3.633) 15.227 3.026 ( 8.257 8.660 -0.019) 11.966 3.132 ( 5.468 3.775 -5.686) 8.745 4.692 ( 7.904 23.885 -0.210) 25.160 5.022 ( 21.208 5.038 -0.049) 21.798 5.076 ( -5.993 -7.986 1.002) 10.035 7.859 ( 1.734 -25.332 0.878) 25.407 8.262 ( 9.396 -25.948 -0.014) 27.596 8.540 ( -15.059 -13.877 -0.573) 20.486 10.096 ( -8.565 -12.468 0.217) 15.128 10.735 ( -17.674 -23.265 -0.253) 29.218 11.589 ( -21.289 -25.493 0.260) 33.214 11.715 ( -15.356 -10.429 -0.091) 18.563 11.931 ( -4.883 -13.771 -1.251) 14.665 12.713 ( 1.382 7.302 2.172) 7.742 14.811 ( 1.654 6.023 -0.011) 6.246 15.176 ( 10.950 15.763 6.442) 20.246 15.631 ( 5.218 15.853 -7.356) 18.239 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 7.900 9.788 -0.719) 12.599 2.269 ( 8.756 12.595 -0.365) 15.344 2.359 ( 3.107 4.088 0.421) 5.152 2.385 ( 7.323 5.349 -1.146) 9.141 2.569 ( 5.151 3.443 1.210) 6.313 2.853 ( 5.639 4.390 -0.777) 7.189 2.909 ( 2.007 14.274 2.395) 14.612 3.087 ( -0.145 9.551 -3.317) 10.112 3.235 ( 2.691 7.389 -0.082) 7.865 4.835 ( 6.304 22.663 -0.355) 23.526 5.005 ( -1.216 -10.102 0.940) 10.218 5.378 ( 14.622 3.937 -0.012) 15.143 7.959 ( 3.454 -16.161 -0.026) 16.526 8.332 ( -0.578 -31.434 -0.432) 31.443 8.595 ( 23.936 -36.835 0.001) 43.929 9.836 ( -19.057 -19.164 -0.243) 27.027 10.349 ( -22.854 -29.290 0.011) 37.151 11.245 ( -12.679 -27.609 0.185) 30.382 11.412 ( -14.305 -13.314 -0.049) 19.542 11.836 ( -4.175 -19.269 -0.661) 19.728 12.732 ( 0.634 9.948 1.431) 10.070 14.850 ( 2.052 10.397 -0.553) 10.612 15.346 ( 6.463 15.813 5.758) 18.027 15.685 ( 0.966 17.689 -5.396) 18.519 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.291 ( 1.541 7.866 -0.567) 8.036 2.375 ( 2.093 9.233 -0.809) 9.502 2.381 ( 0.866 6.345 -0.602) 6.432 2.514 ( 2.800 3.458 -0.857) 4.531 2.694 ( 6.065 8.950 1.883) 10.974 2.930 ( 0.880 14.240 1.857) 14.387 2.973 ( 5.140 5.685 -1.770) 7.866 3.054 ( -2.943 8.805 -2.167) 9.533 3.228 ( -1.869 10.783 0.618) 10.962 4.922 ( 2.349 20.612 -0.015) 20.745 5.008 ( 0.714 -10.731 0.623) 10.772 5.574 ( 5.194 3.342 0.017) 6.177 7.909 ( -3.710 -0.937 -1.115) 3.986 8.579 ( 17.801 -50.784 -0.268) 53.814 9.150 ( 30.787 -41.027 0.237) 51.294 9.400 ( -21.117 -24.036 -0.154) 31.995 9.827 ( -29.552 -32.465 0.093) 43.901 11.098 ( -3.181 -26.826 0.104) 27.014 11.211 ( -5.482 -16.463 0.152) 17.353 11.780 ( -1.498 -21.194 -0.562) 21.254 12.739 ( 0.166 10.967 1.034) 11.017 14.881 ( 0.904 12.477 -0.829) 12.537 15.429 ( 2.077 15.733 5.694) 16.860 15.690 ( -0.056 18.618 -4.718) 19.207 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 13.784 13.784 -0.738) 19.507 2.306 ( 13.859 13.859 1.107) 19.631 2.358 ( 4.775 4.775 -1.270) 6.871 2.376 ( 2.154 2.154 -0.531) 3.092 2.535 ( 5.518 5.518 1.532) 7.952 2.817 ( 3.363 3.363 -1.424) 4.965 3.031 ( 4.923 4.923 6.017) 9.202 3.215 ( 4.232 4.232 -6.874) 9.114 3.285 ( 13.634 13.634 -0.453) 19.287 4.914 ( -8.002 -8.002 1.081) 11.369 5.105 ( 13.886 13.886 0.176) 19.638 5.162 ( 12.849 12.849 -0.189) 18.172 7.482 ( -11.089 -11.089 0.143) 15.683 7.943 ( -5.794 -5.794 0.093) 8.194 8.252 ( -16.062 -16.062 -0.275) 22.716 9.886 ( -10.464 -10.464 0.411) 14.804 10.285 ( -22.937 -22.937 -0.028) 32.438 11.060 ( -26.989 -26.989 0.021) 38.169 11.497 ( -13.320 -13.320 0.216) 18.839 11.607 ( -17.027 -17.027 -1.278) 24.114 12.825 ( 4.212 4.212 1.822) 6.229 14.934 ( 6.275 6.275 -0.471) 8.886 15.437 ( 10.860 10.860 4.881) 16.115 15.855 ( 7.528 7.528 -5.128) 11.817 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 3.405 7.529 -0.392) 8.272 2.415 ( 1.778 3.011 -0.481) 3.529 2.472 ( 6.667 2.834 -0.687) 7.276 2.552 ( 9.109 15.375 0.078) 17.871 2.701 ( 11.441 10.876 1.578) 15.864 2.915 ( 6.510 3.278 -1.503) 7.443 3.105 ( 2.698 7.438 4.152) 8.935 3.262 ( 0.801 7.219 -4.636) 8.616 3.493 ( 6.728 15.863 -0.320) 17.234 4.787 ( -4.399 -11.488 0.959) 12.339 5.250 ( 5.375 19.088 -0.039) 19.830 5.470 ( 13.519 5.239 0.102) 14.499 7.454 ( 7.650 -24.777 -0.538) 25.936 7.946 ( -13.954 -16.645 -0.088) 21.720 8.047 ( 15.836 -17.595 0.320) 23.675 9.590 ( -21.685 -6.591 0.384) 22.668 9.819 ( -25.577 -24.892 0.095) 35.690 10.634 ( -14.330 -34.025 0.160) 36.919 11.136 ( -19.600 -14.634 -0.336) 24.463 11.388 ( -7.185 -25.899 -0.629) 26.885 12.883 ( 1.898 5.644 1.499) 6.141 15.043 ( 4.625 9.073 -0.884) 10.222 15.601 ( 6.089 10.325 4.089) 12.665 15.948 ( 2.542 9.525 -3.838) 10.579 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.429 ( 0.646 3.944 0.475) 4.025 2.448 ( 1.193 6.060 -0.718) 6.218 2.550 ( 1.733 0.977 -0.428) 2.035 2.662 ( 2.568 15.702 -0.542) 15.920 2.911 ( 7.585 13.241 0.829) 15.282 3.033 ( 4.170 3.122 -1.141) 5.332 3.130 ( -0.062 8.504 3.294) 9.120 3.258 ( -0.687 9.466 -3.330) 10.058 3.551 ( 0.343 18.425 -0.202) 18.429 4.744 ( -0.632 -14.437 0.839) 14.475 5.325 ( 2.035 18.360 -0.067) 18.472 5.652 ( 4.785 4.359 0.137) 6.474 7.693 ( 11.716 -33.578 -1.080) 35.579 7.751 ( -5.001 -18.999 -0.037) 19.647 8.489 ( 25.296 -24.515 0.662) 35.232 9.131 ( -18.816 -4.070 0.296) 19.253 9.283 ( -26.856 -23.115 -0.045) 35.434 10.489 ( -2.572 -34.859 0.527) 34.957 10.852 ( -7.937 -19.689 -0.263) 21.230 11.294 ( -2.499 -28.177 -0.667) 28.296 12.905 ( 0.514 6.221 1.305) 6.377 15.106 ( 1.689 10.310 -1.129) 10.508 15.678 ( 1.926 9.919 3.811) 10.800 15.973 ( 0.478 10.638 -3.291) 11.146 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 1.871 1.871 0.263) 2.659 2.503 ( 3.527 3.527 -0.296) 4.997 2.533 ( 3.466 3.466 -0.193) 4.905 2.827 ( 11.180 11.180 0.502) 15.818 2.954 ( 13.172 13.172 1.301) 18.673 2.998 ( 5.993 5.993 -1.638) 8.632 3.230 ( 5.155 5.155 3.866) 8.252 3.367 ( 3.599 3.599 -4.352) 6.697 3.759 ( 10.221 10.221 -0.706) 14.472 4.575 ( -9.471 -9.471 0.637) 13.410 5.556 ( 8.787 8.787 0.237) 12.429 5.575 ( 8.082 8.082 0.083) 11.430 7.158 ( -5.132 -5.132 -1.387) 7.389 7.620 ( -15.373 -15.373 0.312) 21.743 7.942 ( 6.657 6.657 0.582) 9.432 9.366 ( -22.334 -22.334 0.051) 31.585 9.479 ( -9.695 -9.695 1.167) 13.760 10.008 ( -25.163 -25.163 0.229) 35.587 10.829 ( -20.401 -20.401 -0.881) 28.865 10.909 ( -16.956 -16.956 -0.276) 23.982 12.961 ( 2.593 2.593 1.493) 3.959 15.193 ( 6.052 6.052 -1.222) 8.646 15.754 ( 5.530 5.530 3.098) 8.412 16.075 ( 4.001 4.001 -2.886) 6.352 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( 0.645 2.116 0.511) 2.270 2.556 ( 1.703 4.226 0.213) 4.561 2.579 ( 1.108 2.266 0.008) 2.522 2.954 ( 2.548 13.012 0.125) 13.260 3.097 ( 3.967 3.213 -0.214) 5.109 3.198 ( 8.621 15.015 0.663) 17.327 3.289 ( 0.472 7.666 3.769) 8.555 3.409 ( 0.917 5.972 -4.386) 7.466 3.869 ( 1.559 13.319 -0.883) 13.438 4.451 ( -2.903 -15.126 0.183) 15.403 5.625 ( 1.670 12.006 0.190) 12.124 5.733 ( 4.350 3.619 0.201) 5.662 7.190 ( 4.713 -15.069 -2.090) 15.926 7.398 ( -6.533 -17.081 0.487) 18.294 8.234 ( 18.822 -1.799 0.917) 18.930 8.927 ( -20.958 -13.610 -0.221) 24.990 9.150 ( -15.399 3.537 1.144) 15.841 9.788 ( -2.182 -34.938 1.002) 35.020 10.476 ( -10.658 -17.704 -0.574) 20.673 10.716 ( -4.962 -29.394 -0.647) 29.817 12.992 ( 0.714 2.893 1.464) 3.320 15.274 ( 2.113 6.658 -1.437) 7.132 15.823 ( 1.703 5.160 2.655) 6.048 16.120 ( 1.002 4.850 -2.446) 5.524 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 1.56e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 0.735 0.735 0.734) 1.273 2.613 ( 1.716 1.716 0.461) 2.469 2.619 ( 1.127 1.127 0.529) 1.680 3.130 ( 3.987 3.987 0.584) 5.669 3.147 ( 2.237 2.237 0.318) 3.180 3.368 ( 2.813 2.813 5.087) 6.458 3.487 ( 4.576 4.576 -3.904) 7.557 3.497 ( 7.831 7.831 -0.876) 11.110 4.045 ( 3.971 3.971 -1.389) 5.785 4.192 ( -8.995 -8.995 -0.730) 12.742 5.783 ( 2.897 2.897 0.246) 4.105 5.785 ( 2.676 2.676 0.232) 3.792 7.065 ( -0.433 -0.433 -2.936) 2.999 7.151 ( -7.119 -7.119 0.608) 10.087 8.345 ( 9.022 9.022 1.117) 12.807 8.723 ( -7.810 -7.810 -0.525) 11.057 9.192 ( -4.168 -4.168 1.818) 6.169 9.260 ( -10.989 -10.989 1.529) 15.616 10.206 ( -9.278 -9.278 -0.708) 13.141 10.257 ( -13.226 -13.226 -0.613) 18.714 13.026 ( 0.804 0.804 1.529) 1.906 15.362 ( 2.290 2.290 -1.627) 3.624 15.887 ( 1.560 1.560 2.106) 3.050 16.178 ( 1.314 1.314 -2.057) 2.772 =================== 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 3/20280 10.0 1216.058 1216.058 650.665 -0.000 -0.000 0.000 3/20280 20.0 332.228 332.228 57.641 -0.000 0.000 0.000 3/20280 30.0 206.170 206.170 20.977 -0.000 0.000 0.000 3/20280 40.0 147.438 147.438 12.949 -0.000 0.000 0.000 3/20280 50.0 112.263 112.263 9.496 -0.000 0.000 0.000 3/20280 60.0 88.933 88.933 7.460 -0.000 0.000 0.000 3/20280 70.0 72.397 72.397 6.082 -0.000 0.000 0.000 3/20280 80.0 60.204 60.204 5.085 -0.000 0.000 0.000 3/20280 90.0 50.988 50.988 4.339 -0.000 -0.000 0.000 3/20280 100.0 43.893 43.893 3.766 -0.000 -0.000 0.000 3/20280 110.0 38.340 38.340 3.316 -0.000 -0.000 0.000 3/20280 120.0 33.925 33.925 2.957 -0.000 -0.000 0.000 3/20280 130.0 30.362 30.362 2.666 -0.000 -0.000 0.000 3/20280 140.0 27.444 27.444 2.425 -0.000 -0.000 0.000 3/20280 150.0 25.023 25.023 2.225 -0.000 -0.000 0.000 3/20280 160.0 22.987 22.987 2.055 -0.000 -0.000 0.000 3/20280 170.0 21.257 21.257 1.909 -0.000 -0.000 0.000 3/20280 180.0 19.770 19.770 1.784 -0.000 -0.000 0.000 3/20280 190.0 18.479 18.479 1.674 -0.000 -0.000 0.000 3/20280 200.0 17.350 17.350 1.577 -0.000 -0.000 0.000 3/20280 210.0 16.354 16.354 1.491 -0.000 -0.000 0.000 3/20280 220.0 15.469 15.469 1.415 -0.000 -0.000 0.000 3/20280 230.0 14.678 14.678 1.346 -0.000 -0.000 0.000 3/20280 240.0 13.966 13.966 1.284 -0.000 -0.000 0.000 3/20280 250.0 13.322 13.322 1.228 -0.000 -0.000 0.000 3/20280 260.0 12.737 12.737 1.176 -0.000 -0.000 0.000 3/20280 270.0 12.202 12.202 1.129 -0.000 -0.000 0.000 3/20280 280.0 11.713 11.713 1.085 -0.000 -0.000 0.000 3/20280 290.0 11.262 11.262 1.045 -0.000 -0.000 0.000 3/20280 300.0 10.846 10.846 1.008 -0.000 -0.000 0.000 3/20280 310.0 10.460 10.460 0.974 -0.000 -0.000 0.000 3/20280 320.0 10.102 10.102 0.941 -0.000 -0.000 0.000 3/20280 330.0 9.769 9.769 0.911 -0.000 -0.000 0.000 3/20280 340.0 9.457 9.457 0.883 -0.000 -0.000 0.000 3/20280 350.0 9.165 9.165 0.857 -0.000 -0.000 0.000 3/20280 360.0 8.891 8.891 0.832 -0.000 -0.000 0.000 3/20280 370.0 8.634 8.634 0.809 -0.000 -0.000 0.000 3/20280 380.0 8.391 8.391 0.787 -0.000 -0.000 0.000 3/20280 390.0 8.162 8.162 0.766 -0.000 -0.000 0.000 3/20280 400.0 7.946 7.946 0.746 -0.000 -0.000 0.000 3/20280 410.0 7.741 7.741 0.727 -0.000 -0.000 0.000 3/20280 420.0 7.547 7.547 0.709 -0.000 -0.000 0.000 3/20280 430.0 7.362 7.362 0.692 -0.000 -0.000 0.000 3/20280 440.0 7.186 7.186 0.676 -0.000 -0.000 0.000 3/20280 450.0 7.019 7.019 0.661 -0.000 -0.000 0.000 3/20280 460.0 6.860 6.860 0.646 -0.000 -0.000 0.000 3/20280 470.0 6.707 6.707 0.632 -0.000 -0.000 0.000 3/20280 480.0 6.562 6.562 0.619 -0.000 -0.000 0.000 3/20280 490.0 6.423 6.423 0.606 -0.000 -0.000 0.000 3/20280 500.0 6.289 6.289 0.593 -0.000 -0.000 0.000 3/20280 510.0 6.162 6.162 0.582 -0.000 -0.000 0.000 3/20280 520.0 6.039 6.039 0.570 -0.000 -0.000 0.000 3/20280 530.0 5.921 5.921 0.559 -0.000 -0.000 0.000 3/20280 540.0 5.808 5.808 0.549 -0.000 -0.000 0.000 3/20280 550.0 5.699 5.699 0.539 -0.000 -0.000 0.000 3/20280 560.0 5.595 5.595 0.529 -0.000 -0.000 0.000 3/20280 570.0 5.494 5.494 0.519 -0.000 -0.000 0.000 3/20280 580.0 5.396 5.396 0.510 -0.000 -0.000 0.000 3/20280 590.0 5.303 5.303 0.502 -0.000 -0.000 0.000 3/20280 600.0 5.212 5.212 0.493 -0.000 -0.000 0.000 3/20280 610.0 5.124 5.124 0.485 -0.000 -0.000 0.000 3/20280 620.0 5.040 5.040 0.477 -0.000 -0.000 0.000 3/20280 630.0 4.958 4.958 0.469 -0.000 -0.000 0.000 3/20280 640.0 4.879 4.879 0.462 -0.000 -0.000 0.000 3/20280 650.0 4.802 4.802 0.455 -0.000 -0.000 0.000 3/20280 660.0 4.728 4.728 0.448 -0.000 -0.000 0.000 3/20280 670.0 4.656 4.656 0.441 -0.000 -0.000 0.000 3/20280 680.0 4.586 4.586 0.435 -0.000 -0.000 0.000 3/20280 690.0 4.519 4.519 0.428 -0.000 -0.000 0.000 3/20280 700.0 4.453 4.453 0.422 -0.000 -0.000 0.000 3/20280 710.0 4.389 4.389 0.416 -0.000 -0.000 0.000 3/20280 720.0 4.327 4.327 0.410 -0.000 -0.000 0.000 3/20280 730.0 4.267 4.267 0.405 -0.000 -0.000 0.000 3/20280 740.0 4.209 4.209 0.399 -0.000 -0.000 0.000 3/20280 750.0 4.152 4.152 0.394 -0.000 -0.000 0.000 3/20280 760.0 4.096 4.096 0.389 -0.000 -0.000 0.000 3/20280 770.0 4.042 4.042 0.383 -0.000 -0.000 0.000 3/20280 780.0 3.990 3.990 0.379 -0.000 -0.000 0.000 3/20280 790.0 3.939 3.939 0.374 -0.000 -0.000 0.000 3/20280 800.0 3.889 3.889 0.369 -0.000 -0.000 0.000 3/20280 810.0 3.840 3.840 0.364 -0.000 -0.000 0.000 3/20280 820.0 3.793 3.793 0.360 -0.000 -0.000 0.000 3/20280 830.0 3.746 3.746 0.356 -0.000 -0.000 0.000 3/20280 840.0 3.701 3.701 0.351 -0.000 -0.000 0.000 3/20280 850.0 3.657 3.657 0.347 -0.000 -0.000 0.000 3/20280 860.0 3.614 3.614 0.343 -0.000 -0.000 0.000 3/20280 870.0 3.572 3.572 0.339 -0.000 -0.000 0.000 3/20280 880.0 3.531 3.531 0.335 -0.000 -0.000 0.000 3/20280 890.0 3.491 3.491 0.332 -0.000 -0.000 0.000 3/20280 900.0 3.452 3.452 0.328 -0.000 -0.000 0.000 3/20280 910.0 3.414 3.414 0.324 -0.000 -0.000 0.000 3/20280 920.0 3.376 3.376 0.321 -0.000 -0.000 0.000 3/20280 930.0 3.340 3.340 0.317 -0.000 -0.000 0.000 3/20280 940.0 3.304 3.304 0.314 -0.000 -0.000 0.000 3/20280 950.0 3.269 3.269 0.311 -0.000 -0.000 0.000 3/20280 960.0 3.235 3.235 0.307 -0.000 -0.000 0.000 3/20280 970.0 3.201 3.201 0.304 -0.000 -0.000 0.000 3/20280 980.0 3.168 3.168 0.301 -0.000 -0.000 0.000 3/20280 990.0 3.136 3.136 0.298 -0.000 -0.000 0.000 3/20280 1000.0 3.104 3.104 0.295 -0.000 -0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|