element(s): ['Ga'] AFLOW prototype label: A_cI12_220_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0491'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.375 0. 0.25 ]] spacegroup = 220 cell = [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]] ========================================= Step Time Energy fmax BFGS: 0 15:44:56 -48.498379 6.711425 BFGS: 1 15:44:56 -49.513976 6.829811 BFGS: 2 15:44:56 -50.547297 6.947698 BFGS: 3 15:44:56 -51.598246 7.064792 BFGS: 4 15:44:56 -52.666679 7.180769 BFGS: 5 15:44:56 -53.752403 7.295271 BFGS: 6 15:44:56 -54.855167 7.407902 BFGS: 7 15:44:56 -55.974659 7.518230 BFGS: 8 15:44:56 -57.110497 7.625778 BFGS: 9 15:44:56 -58.263013 7.738792 BFGS: 10 15:44:56 -59.431432 7.839429 BFGS: 11 15:44:56 -60.614617 7.935569 BFGS: 12 15:44:56 -61.811843 8.026522 BFGS: 13 15:44:56 -63.022277 8.111535 BFGS: 14 15:44:56 -64.245540 8.194295 BFGS: 15 15:44:56 -65.480090 8.265014 BFGS: 16 15:44:56 -66.724612 8.327082 BFGS: 17 15:44:56 -67.977728 8.379419 BFGS: 18 15:44:56 -69.237893 8.420849 BFGS: 19 15:44:56 -70.503373 8.450083 BFGS: 20 15:44:56 -71.772238 8.465717 BFGS: 21 15:44:56 -73.043881 8.484715 BFGS: 22 15:44:56 -74.315632 8.469012 BFGS: 23 15:44:56 -75.583655 8.434700 BFGS: 24 15:44:56 -76.845012 8.379789 BFGS: 25 15:44:56 -78.096453 8.302109 BFGS: 26 15:44:56 -79.334388 8.199293 BFGS: 27 15:44:56 -80.554856 8.068759 BFGS: 28 15:44:56 -81.753490 7.907694 BFGS: 29 15:44:56 -82.925484 7.713029 BFGS: 30 15:44:56 -84.065552 7.481418 BFGS: 31 15:44:56 -85.168850 7.238028 BFGS: 32 15:44:56 -86.231595 6.951032 BFGS: 33 15:44:56 -87.247614 6.587365 BFGS: 34 15:44:56 -88.205128 6.170146 BFGS: 35 15:44:56 -89.097288 5.709122 BFGS: 36 15:44:56 -89.914018 5.169399 BFGS: 37 15:44:56 -90.644587 4.559250 BFGS: 38 15:44:56 -91.277939 3.871997 BFGS: 39 15:44:56 -91.801968 3.100351 BFGS: 40 15:44:56 -92.203761 2.246401 BFGS: 41 15:44:56 -92.469958 1.291829 BFGS: 42 15:44:57 -92.584569 0.217073 BFGS: 43 15:44:57 -92.587653 0.014312 BFGS: 44 15:44:57 -92.587666 0.000145 BFGS: 45 15:44:57 -92.587666 0.000000 BFGS: 46 15:44:57 -92.587666 0.000000 Minimization converged after 46 steps. Maximum force component: 2.2942770272397774e-30 eV/Angstrom Maximum stress component: 5.388636047480725e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.00435028e-32] [7.50000000e-01 1.25000000e-01 4.24917426e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[4.9857285440062995, -4.56865041243768e-32, 6.580330742568151e-34], [-1.1040588520061906e-32, 4.9857285440062995, -8.511910665405425e-18], [7.306425978205626e-33, -8.51191066540542e-18, 4.9857285440062995]]) forces = [[-2.30451934e-31 -4.91630792e-31 3.27753861e-31] [ 6.55507722e-31 3.27753861e-31 2.66300012e-31] [ 1.63876931e-31 6.55507722e-31 -8.19384653e-31] [-1.43392314e-30 3.27753861e-31 -1.43392314e-31] [-2.86784628e-31 1.63876931e-31 -4.91630792e-31] [-9.83261583e-31 1.63876931e-31 -9.81341150e-31] [ 4.91630792e-31 1.63876931e-31 9.83261583e-31] [-1.63876931e-31 -8.19384653e-31 4.91630792e-31] [-4.91630792e-31 1.43392314e-31 -1.12665390e-31] [-9.83261583e-31 -2.29427703e-30 1.63876931e-31] [ 2.56057704e-31 3.27753861e-31 -4.09692326e-32] [-1.63876931e-31 -1.63876931e-31 -4.09692326e-31]] stress = [-5.38863605e-14 -5.38863605e-14 -5.38863605e-14 -7.62627978e-30 -1.65288237e-34 -1.50804317e-50] energy per atom = -7.715638840796085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0