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 17:32:29 -48.498379 6.7114 BFGS: 1 17:32:29 -49.513976 6.8298 BFGS: 2 17:32:29 -50.547297 6.9477 BFGS: 3 17:32:29 -51.598246 7.0648 BFGS: 4 17:32:29 -52.666679 7.1808 BFGS: 5 17:32:29 -53.752403 7.2953 BFGS: 6 17:32:29 -54.855167 7.4079 BFGS: 7 17:32:29 -55.974659 7.5182 BFGS: 8 17:32:29 -57.110497 7.6258 BFGS: 9 17:32:29 -58.263013 7.7388 BFGS: 10 17:32:29 -59.431432 7.8394 BFGS: 11 17:32:29 -60.614617 7.9356 BFGS: 12 17:32:29 -61.811843 8.0265 BFGS: 13 17:32:29 -63.022277 8.1115 BFGS: 14 17:32:29 -64.245540 8.1943 BFGS: 15 17:32:29 -65.480090 8.2650 BFGS: 16 17:32:29 -66.724612 8.3271 BFGS: 17 17:32:29 -67.977728 8.3794 BFGS: 18 17:32:29 -69.237893 8.4208 BFGS: 19 17:32:29 -70.503373 8.4501 BFGS: 20 17:32:29 -71.772238 8.4657 BFGS: 21 17:32:29 -73.043881 8.4847 BFGS: 22 17:32:29 -74.315632 8.4690 BFGS: 23 17:32:29 -75.583655 8.4347 BFGS: 24 17:32:29 -76.845012 8.3798 BFGS: 25 17:32:29 -78.096453 8.3021 BFGS: 26 17:32:29 -79.334388 8.1993 BFGS: 27 17:32:29 -80.554856 8.0688 BFGS: 28 17:32:29 -81.753490 7.9077 BFGS: 29 17:32:29 -82.925484 7.7130 BFGS: 30 17:32:29 -84.065552 7.4814 BFGS: 31 17:32:29 -85.168850 7.2380 BFGS: 32 17:32:29 -86.231595 6.9510 BFGS: 33 17:32:29 -87.247614 6.5874 BFGS: 34 17:32:29 -88.205128 6.1701 BFGS: 35 17:32:29 -89.097288 5.7091 BFGS: 36 17:32:29 -89.914018 5.1694 BFGS: 37 17:32:29 -90.644587 4.5593 BFGS: 38 17:32:29 -91.277939 3.8720 BFGS: 39 17:32:29 -91.801968 3.1004 BFGS: 40 17:32:30 -92.203761 2.2464 BFGS: 41 17:32:30 -92.469958 1.2918 BFGS: 42 17:32:30 -92.584569 0.2171 BFGS: 43 17:32:30 -92.587653 0.0143 BFGS: 44 17:32:30 -92.587666 0.0001 BFGS: 45 17:32:30 -92.587666 0.0000 BFGS: 46 17:32:30 -92.587666 0.0000 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