element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 17:26:59 -68.265854 9.416827 BFGS: 1 17:26:59 -69.752857 8.643108 BFGS: 2 17:26:59 -70.976678 7.682670 BFGS: 3 17:26:59 -72.018385 6.748828 BFGS: 4 17:27:00 -72.812596 5.487758 BFGS: 5 17:27:00 -73.377948 4.240405 BFGS: 6 17:27:00 -73.706387 2.702059 BFGS: 7 17:27:00 -73.856291 1.881225 BFGS: 8 17:27:00 -73.898907 1.493471 BFGS: 9 17:27:00 -73.970642 2.133813 BFGS: 10 17:27:00 -74.052795 2.858915 BFGS: 11 17:27:00 -74.116951 3.742412 BFGS: 12 17:27:00 -73.951329 6.654183 BFGS: 13 17:27:00 -74.291550 1.819220 BFGS: 14 17:27:00 -74.419237 2.721771 BFGS: 15 17:27:00 -74.556661 3.381633 BFGS: 16 17:27:00 -74.698386 3.991238 BFGS: 17 17:27:00 -74.842199 4.567946 BFGS: 18 17:27:01 -74.985592 5.346336 BFGS: 19 17:27:01 -75.127611 6.614490 BFGS: 20 17:27:01 -75.267799 7.953870 BFGS: 21 17:27:02 -75.404226 9.338870 BFGS: 22 17:27:02 -75.536995 10.751642 BFGS: 23 17:27:02 -75.668470 12.156752 BFGS: 24 17:27:02 -75.802226 13.470776 BFGS: 25 17:27:03 -75.954126 14.604261 BFGS: 26 17:27:03 -76.146452 15.281897 BFGS: 27 17:27:03 -76.427497 14.971787 BFGS: 28 17:27:03 -76.825636 12.896418 BFGS: 29 17:27:04 -77.317885 7.929729 BFGS: 30 17:27:04 -77.587647 2.727729 BFGS: 31 17:27:04 -77.635658 0.208094 BFGS: 32 17:27:05 -77.637302 0.075337 BFGS: 33 17:27:05 -77.637452 0.026521 BFGS: 34 17:27:05 -77.637456 0.006802 BFGS: 35 17:27:05 -77.637457 0.000465 BFGS: 36 17:27:06 -77.637457 0.000040 BFGS: 37 17:27:06 -77.637457 0.000001 BFGS: 38 17:27:06 -77.637457 0.000000 BFGS: 39 17:27:06 -77.637457 0.000000 Minimization converged after 39 steps. Maximum force component: 2.6810517774101964e-10 eV/Angstrom Maximum stress component: 3.014854136226667e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.77341853e-01 2.77341853e-01 5.09659634e-33] [7.22658147e-01 7.22658147e-01 0.00000000e+00] [2.22658147e-01 7.77341853e-01 5.00000000e-01] [7.77341853e-01 2.22658147e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 1.61667389e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.3503223940598925, -8.931550632940515e-35, -5.464566170426308e-32], [-6.947959278053355e-35, 4.350322394059893, 2.821352279858687e-17], [-4.5127020085473337e-32, 1.4080765793710585e-17, 2.116158895786562]]) forces = [[-2.68105178e-10 -2.68105178e-10 -1.73876574e-27] [ 2.68105178e-10 2.68105178e-10 1.73887008e-27] [ 2.68105178e-10 -2.68105178e-10 -1.73882443e-27] [-2.68105178e-10 2.68105178e-10 1.73876574e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.01485414e-11 -3.01485414e-11 -7.98200892e-13 3.11740903e-27 -2.67781604e-33 -1.44616484e-49] energy per atom = -12.939576104984626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0