element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_tI14_139_e_ce_a Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6069', '3.2521556', '0.64641219', '0.8446022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.64641219] [0. 0.5 0. ] [0. 0. 0.8446022 ] [0. 0. 0. ]] spacegroup = 139 cell = [[3.6069, 0, 0], [0, 3.6069, 0], [0, 0, 11.7302]] ========================================= Step Time Energy fmax BFGS: 0 13:24:39 -103.710987 6.4335 BFGS: 1 13:24:39 -105.612317 5.8956 BFGS: 2 13:24:39 -106.397365 5.5676 BFGS: 3 13:24:39 -107.028996 5.2097 BFGS: 4 13:24:39 -107.586657 4.8330 BFGS: 5 13:24:40 -108.090501 4.4405 BFGS: 6 13:24:40 -108.550305 4.0352 BFGS: 7 13:24:40 -108.968742 3.6044 BFGS: 8 13:24:40 -109.345113 3.1474 BFGS: 9 13:24:40 -109.676915 2.6761 BFGS: 10 13:24:40 -109.959237 2.1590 BFGS: 11 13:24:40 -110.185831 1.6056 BFGS: 12 13:24:40 -110.350006 1.0157 BFGS: 13 13:24:41 -110.443713 0.3821 BFGS: 14 13:24:41 -110.462733 0.1503 BFGS: 15 13:24:41 -110.463344 0.1501 BFGS: 16 13:24:41 -110.464567 0.1113 BFGS: 17 13:24:41 -110.465135 0.0553 BFGS: 18 13:24:41 -110.465325 0.0244 BFGS: 19 13:24:41 -110.465357 0.0105 BFGS: 20 13:24:41 -110.465361 0.0023 BFGS: 21 13:24:41 -110.465361 0.0003 BFGS: 22 13:24:41 -110.465361 0.0000 BFGS: 23 13:24:41 -110.465361 0.0000 BFGS: 24 13:24:41 -110.465361 0.0000 BFGS: 25 13:24:41 -110.465361 0.0000 Minimization converged after 25 steps. Maximum force component: 5.571811751714402e-09 eV/Angstrom Maximum stress component: 6.8170850179696e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.00000000e+00 1.43612715e-32 6.43371472e-01] [0.00000000e+00 8.97579471e-33 3.56628528e-01] [5.00000000e-01 5.00000000e-01 1.43371472e-01] [5.00000000e-01 5.00000000e-01 8.56628528e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.08223508e-53 9.57234215e-49] [5.00000000e-01 1.25661126e-32 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [1.97482764e-36 1.79515894e-32 8.47649053e-01] [8.36952265e-36 4.03910762e-33 1.52350947e-01] [5.00000000e-01 5.00000000e-01 3.47649053e-01] [5.00000000e-01 5.00000000e-01 6.52350947e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.4331087233916686, -6.790501836984859e-37, -9.88279392125684e-32], [1.4898537541623214e-36, 3.4331087233916686, 7.983731228790412e-18], [5.672674556252255e-33, 2.6057934847246112e-17, 11.436745664365167]]) forces = [[-2.76364236e-42 -1.26949945e-26 -5.57181175e-09] [ 2.76364236e-42 1.26948887e-26 5.57181175e-09] [ 2.64477075e-33 -1.26949549e-26 -5.57181175e-09] [ 2.76364236e-42 1.26949522e-26 5.57181175e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.11581661e-32 9.55649173e-27 4.19432345e-09] [-1.05790830e-32 -9.55649173e-27 -4.19432345e-09] [-2.11581661e-32 9.55649173e-27 4.19432345e-09] [-1.05790830e-32 -9.55649173e-27 -4.19432345e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 5.28073515e-10 5.28073515e-10 6.81708502e-10 -3.69385482e-25 -2.51142623e-33 9.28849948e-49] energy per atom = -7.890382935577947 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0