element(s): ['Bi'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.501', '0.58716633', '0.57660203', '0.79487952', '0.81733111', '0.33572074'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.79487952 0. 0. ] [0. 0.81733111 0.33572074]] spacegroup = 64 cell = [[11.501, 0, 0], [0, 6.753, 0], [0, 0, 6.6315]] ========================================= Step Time Energy fmax BFGS: 0 16:28:42 -36.505969 0.8190 BFGS: 1 16:28:42 -36.533435 0.7892 BFGS: 2 16:28:42 -36.638773 0.6647 BFGS: 3 16:28:42 -36.725432 0.5451 BFGS: 4 16:28:42 -36.794310 0.4304 BFGS: 5 16:28:42 -36.846273 0.3203 BFGS: 6 16:28:42 -36.882168 0.2149 BFGS: 7 16:28:42 -36.902837 0.1140 BFGS: 8 16:28:42 -36.909191 0.0532 BFGS: 9 16:28:42 -36.909301 0.0575 BFGS: 10 16:28:42 -36.909790 0.0696 BFGS: 11 16:28:42 -36.910761 0.0832 BFGS: 12 16:28:42 -36.913096 0.0999 BFGS: 13 16:28:42 -36.916486 0.1053 BFGS: 14 16:28:42 -36.919402 0.0967 BFGS: 15 16:28:42 -36.921769 0.0789 BFGS: 16 16:28:42 -36.923245 0.0532 BFGS: 17 16:28:42 -36.923616 0.0400 BFGS: 18 16:28:42 -36.923865 0.0476 BFGS: 19 16:28:42 -36.924538 0.0604 BFGS: 20 16:28:42 -36.925665 0.0714 BFGS: 21 16:28:42 -36.928558 0.0857 BFGS: 22 16:28:42 -36.931453 0.0907 BFGS: 23 16:28:42 -36.934452 0.0915 BFGS: 24 16:28:42 -36.937548 0.0898 BFGS: 25 16:28:42 -36.940681 0.0865 BFGS: 26 16:28:42 -36.943782 0.0820 BFGS: 27 16:28:42 -36.946789 0.0766 BFGS: 28 16:28:42 -36.949648 0.0704 BFGS: 29 16:28:42 -36.952309 0.0635 BFGS: 30 16:28:42 -36.954725 0.0561 BFGS: 31 16:28:42 -36.956849 0.0481 BFGS: 32 16:28:42 -36.958632 0.0397 BFGS: 33 16:28:42 -36.960026 0.0307 BFGS: 34 16:28:42 -36.960993 0.0216 BFGS: 35 16:28:42 -36.961520 0.0126 BFGS: 36 16:28:42 -36.961638 0.0068 BFGS: 37 16:28:42 -36.961642 0.0063 BFGS: 38 16:28:42 -36.961647 0.0060 BFGS: 39 16:28:42 -36.961660 0.0059 BFGS: 40 16:28:42 -36.961684 0.0061 BFGS: 41 16:28:42 -36.961734 0.0067 BFGS: 42 16:28:42 -36.961831 0.0075 BFGS: 43 16:28:42 -36.961981 0.0078 BFGS: 44 16:28:42 -36.962098 0.0073 BFGS: 45 16:28:42 -36.962151 0.0040 BFGS: 46 16:28:42 -36.962165 0.0031 BFGS: 47 16:28:42 -36.962166 0.0034 BFGS: 48 16:28:42 -36.962167 0.0036 BFGS: 49 16:28:42 -36.962168 0.0039 BFGS: 50 16:28:42 -36.962172 0.0043 BFGS: 51 16:28:42 -36.962180 0.0046 BFGS: 52 16:28:42 -36.962197 0.0046 BFGS: 53 16:28:42 -36.962222 0.0036 BFGS: 54 16:28:43 -36.962242 0.0021 BFGS: 55 16:28:43 -36.962249 0.0020 BFGS: 56 16:28:43 -36.962251 0.0025 BFGS: 57 16:28:43 -36.962252 0.0027 BFGS: 58 16:28:43 -36.962256 0.0031 BFGS: 59 16:28:43 -36.962265 0.0035 BFGS: 60 16:28:43 -36.962286 0.0039 BFGS: 61 16:28:43 -36.962321 0.0037 BFGS: 62 16:28:43 -36.962361 0.0024 BFGS: 63 16:28:43 -36.962382 0.0008 BFGS: 64 16:28:43 -36.962386 0.0001 BFGS: 65 16:28:43 -36.962386 0.0000 BFGS: 66 16:28:43 -36.962386 0.0000 BFGS: 67 16:28:43 -36.962386 0.0000 BFGS: 68 16:28:43 -36.962386 0.0000 BFGS: 69 16:28:43 -36.962386 0.0000 Minimization converged after 69 steps. Maximum force component: 1.1019581994266931e-09 eV/Angstrom Maximum stress component: 1.2376895830118006e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[7.76172679e-01 0.00000000e+00 7.74798871e-34] [2.23827321e-01 5.00000000e-01 5.00000000e-01] [2.76172679e-01 5.00000000e-01 7.74377798e-34] [7.23827321e-01 2.12221002e-33 5.00000000e-01] [2.23827321e-01 4.43394355e-33 0.00000000e+00] [7.76172679e-01 5.00000000e-01 5.00000000e-01] [7.23827321e-01 5.00000000e-01 0.00000000e+00] [2.76172679e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 8.17314221e-01 3.18527861e-01] [3.56321501e-38 6.82685779e-01 8.18527861e-01] [0.00000000e+00 3.17314221e-01 1.81472139e-01] [0.00000000e+00 1.82685779e-01 6.81472139e-01] [5.00000000e-01 3.17314221e-01 3.18527861e-01] [5.00000000e-01 1.82685779e-01 8.18527861e-01] [5.00000000e-01 8.17314221e-01 1.81472139e-01] [5.00000000e-01 6.82685779e-01 6.81472139e-01]] cellpar = Cell([[10.971271779526473, 5.566035147626238e-37, 0.0], [-4.916618377195589e-37, 7.039606267113248, 0.0], [0.0, 0.0, 7.045714189433905]]) forces = [[-1.10195820e-09 5.08417069e-34 -1.69619399e-33] [ 1.10195820e-09 5.42311540e-33 5.42782077e-33] [-1.10195820e-09 -5.59054428e-47 4.07086558e-33] [ 1.10195820e-09 4.06733655e-33 6.78477597e-33] [ 1.10195820e-09 4.74522598e-33 1.76404175e-32] [-1.10195820e-09 -1.08462308e-32 3.25669246e-32] [ 1.10195820e-09 -1.62693462e-32 0.00000000e+00] [-1.10195820e-09 -9.49045195e-33 2.17112831e-32] [-1.80744894e-47 2.58790248e-10 9.23000429e-11] [ 1.80744894e-47 -2.58790248e-10 9.23000429e-11] [ 1.69039207e-32 2.58790248e-10 -9.23000429e-11] [ 1.80744894e-47 -2.58790248e-10 -9.23000429e-11] [-6.33897025e-33 2.58790248e-10 9.23000429e-11] [ 8.45196034e-33 -2.58790248e-10 9.23000429e-11] [ 4.64857819e-32 2.58790248e-10 -9.23000429e-11] [ 1.80744894e-47 -2.58790248e-10 -9.23000429e-11]] stress = [-9.83180922e-11 -1.16009690e-10 -1.23768958e-10 0.00000000e+00 0.00000000e+00 -3.53099232e-48] energy per atom = -2.310149123729232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0