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 01:29:57 -36.505969 0.819043 BFGS: 1 01:29:57 -36.533435 0.789161 BFGS: 2 01:29:57 -36.638773 0.664654 BFGS: 3 01:29:57 -36.725432 0.545100 BFGS: 4 01:29:57 -36.794310 0.430359 BFGS: 5 01:29:58 -36.846273 0.320308 BFGS: 6 01:29:58 -36.882168 0.214854 BFGS: 7 01:29:58 -36.902837 0.113962 BFGS: 8 01:29:58 -36.909191 0.053191 BFGS: 9 01:29:58 -36.909301 0.057464 BFGS: 10 01:29:58 -36.909790 0.069560 BFGS: 11 01:29:58 -36.910761 0.083202 BFGS: 12 01:29:58 -36.913096 0.099920 BFGS: 13 01:29:58 -36.916486 0.105350 BFGS: 14 01:29:58 -36.919402 0.096653 BFGS: 15 01:29:58 -36.921769 0.078862 BFGS: 16 01:29:58 -36.923245 0.053205 BFGS: 17 01:29:58 -36.923616 0.040037 BFGS: 18 01:29:59 -36.923865 0.047625 BFGS: 19 01:29:59 -36.924538 0.060396 BFGS: 20 01:29:59 -36.925665 0.071429 BFGS: 21 01:29:59 -36.928558 0.085697 BFGS: 22 01:29:59 -36.931453 0.090682 BFGS: 23 01:29:59 -36.934452 0.091468 BFGS: 24 01:29:59 -36.937548 0.089823 BFGS: 25 01:29:59 -36.940681 0.086511 BFGS: 26 01:29:59 -36.943782 0.081993 BFGS: 27 01:29:59 -36.946789 0.076556 BFGS: 28 01:29:59 -36.949648 0.070375 BFGS: 29 01:29:59 -36.952309 0.063549 BFGS: 30 01:29:59 -36.954725 0.056128 BFGS: 31 01:29:59 -36.956849 0.048150 BFGS: 32 01:30:00 -36.958632 0.039655 BFGS: 33 01:30:00 -36.960026 0.030727 BFGS: 34 01:30:00 -36.960993 0.021577 BFGS: 35 01:30:00 -36.961520 0.012581 BFGS: 36 01:30:00 -36.961638 0.006814 BFGS: 37 01:30:00 -36.961642 0.006296 BFGS: 38 01:30:00 -36.961647 0.006005 BFGS: 39 01:30:00 -36.961660 0.005878 BFGS: 40 01:30:00 -36.961684 0.006075 BFGS: 41 01:30:00 -36.961734 0.006675 BFGS: 42 01:30:00 -36.961831 0.007519 BFGS: 43 01:30:00 -36.961981 0.007831 BFGS: 44 01:30:00 -36.962098 0.007281 BFGS: 45 01:30:01 -36.962151 0.003968 BFGS: 46 01:30:01 -36.962165 0.003058 BFGS: 47 01:30:01 -36.962166 0.003389 BFGS: 48 01:30:01 -36.962167 0.003648 BFGS: 49 01:30:01 -36.962168 0.003925 BFGS: 50 01:30:01 -36.962172 0.004264 BFGS: 51 01:30:01 -36.962180 0.004577 BFGS: 52 01:30:01 -36.962197 0.004553 BFGS: 53 01:30:01 -36.962222 0.003630 BFGS: 54 01:30:01 -36.962242 0.002134 BFGS: 55 01:30:01 -36.962249 0.001955 BFGS: 56 01:30:02 -36.962251 0.002466 BFGS: 57 01:30:02 -36.962252 0.002702 BFGS: 58 01:30:02 -36.962256 0.003068 BFGS: 59 01:30:02 -36.962265 0.003501 BFGS: 60 01:30:02 -36.962286 0.003879 BFGS: 61 01:30:02 -36.962321 0.003699 BFGS: 62 01:30:02 -36.962361 0.002441 BFGS: 63 01:30:02 -36.962382 0.000772 BFGS: 64 01:30:02 -36.962386 0.000134 BFGS: 65 01:30:02 -36.962386 0.000019 BFGS: 66 01:30:02 -36.962386 0.000002 BFGS: 67 01:30:03 -36.962386 0.000000 BFGS: 68 01:30:03 -36.962386 0.000000 BFGS: 69 01:30:03 -36.962386 0.000000 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