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 10:28:05 -103.710987 6.4335 BFGS: 1 10:28:05 -105.612317 5.8956 BFGS: 2 10:28:05 -106.397365 5.5676 BFGS: 3 10:28:05 -107.028996 5.2097 BFGS: 4 10:28:05 -107.586657 4.8330 BFGS: 5 10:28:05 -108.090501 4.4405 BFGS: 6 10:28:05 -108.550305 4.0352 BFGS: 7 10:28:05 -108.968742 3.6044 BFGS: 8 10:28:05 -109.345113 3.1474 BFGS: 9 10:28:05 -109.676915 2.6761 BFGS: 10 10:28:05 -109.959237 2.1590 BFGS: 11 10:28:05 -110.185831 1.6056 BFGS: 12 10:28:05 -110.350006 1.0157 BFGS: 13 10:28:05 -110.443713 0.3821 BFGS: 14 10:28:05 -110.462733 0.1503 BFGS: 15 10:28:05 -110.463344 0.1501 BFGS: 16 10:28:06 -110.464567 0.1113 BFGS: 17 10:28:06 -110.465135 0.0553 BFGS: 18 10:28:06 -110.465325 0.0244 BFGS: 19 10:28:06 -110.465357 0.0105 BFGS: 20 10:28:06 -110.465361 0.0023 BFGS: 21 10:28:06 -110.465361 0.0003 BFGS: 22 10:28:06 -110.465361 0.0000 BFGS: 23 10:28:06 -110.465361 0.0000 BFGS: 24 10:28:06 -110.465361 0.0000 BFGS: 25 10:28:06 -110.465361 0.0000 Minimization converged after 25 steps. Maximum force component: 5.57174753724716e-09 eV/Angstrom Maximum stress component: 6.816990522329541e-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 = [[2.19666980e-33 2.51322252e-32 6.43371472e-01] [0.00000000e+00 1.70540099e-32 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 1.00000000e+00] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [5.00000000e-01 2.15419073e-32 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.87225431e-32 8.47649053e-01] [1.43351536e-34 5.38547682e-33 1.52350947e-01] [5.00000000e-01 5.00000000e-01 3.47649053e-01] [5.00000000e-01 5.00000000e-01 6.52350947e-01] [8.85081692e-65 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.4331087233916686, -3.101302913744034e-36, -5.587601631074076e-32], [-2.2255174339758676e-36, 3.4331087233916673, 1.6687285690901343e-17], [3.1198674851904683e-32, 5.5113635224404404e-17, 11.436745664365162]]) forces = [[-5.28954152e-32 -2.68502309e-26 -5.57174754e-09] [ 5.28954152e-32 2.68502309e-26 5.57174754e-09] [ 6.87640397e-32 -2.68502309e-26 -5.57174754e-09] [-6.34744982e-32 2.68502309e-26 5.57174754e-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] [-4.89282590e-32 2.02117809e-26 4.19418890e-09] [-3.55391071e-32 -2.02117809e-26 -4.19418890e-09] [-6.61192689e-32 2.02117809e-26 4.19418890e-09] [-1.93398862e-32 -2.02117809e-26 -4.19418890e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 5.28067408e-10 5.28067408e-10 6.81699052e-10 -1.75988636e-26 -9.41784835e-33 3.32451888e-62] energy per atom = -7.890382935577946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0