element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_116_eij_j Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6077', '1.2285213', '0.32350573', '0.61245358', '0.30928485', '0.33451123', '0.92969747', '0.53893147', '0.23999312', '0.90370434'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.32350573 0.32350573 0.25 ] [0. 0.5 0.61245358] [0.30928485 0.33451123 0.92969747] [0.53893147 0.23999312 0.90370434]] spacegroup = 116 cell = [[6.6077, 0, 0], [0, 6.6077, 0], [0, 0, 8.1177]] ========================================= Step Time Energy fmax BFGS: 0 17:17:37 -211.839294 2.580142 BFGS: 1 17:17:37 -212.444497 1.127604 BFGS: 2 17:17:37 -212.595734 0.243998 BFGS: 3 17:17:37 -212.606655 0.220215 BFGS: 4 17:17:37 -212.618100 0.215504 BFGS: 5 17:17:37 -212.622873 0.202651 BFGS: 6 17:17:37 -212.634905 0.149451 BFGS: 7 17:17:37 -212.640141 0.122566 BFGS: 8 17:17:37 -212.645889 0.121969 BFGS: 9 17:17:37 -212.651931 0.162275 BFGS: 10 17:17:37 -212.658244 0.136760 BFGS: 11 17:17:37 -212.661678 0.058854 BFGS: 12 17:17:38 -212.662758 0.035286 BFGS: 13 17:17:38 -212.663010 0.033040 BFGS: 14 17:17:38 -212.663097 0.032107 BFGS: 15 17:17:38 -212.663158 0.032102 BFGS: 16 17:17:38 -212.663244 0.032597 BFGS: 17 17:17:38 -212.663393 0.033499 BFGS: 18 17:17:38 -212.663610 0.034321 BFGS: 19 17:17:38 -212.663864 0.034945 BFGS: 20 17:17:38 -212.664142 0.043168 BFGS: 21 17:17:38 -212.664531 0.047337 BFGS: 22 17:17:39 -212.665205 0.048848 BFGS: 23 17:17:39 -212.666311 0.066936 BFGS: 24 17:17:39 -212.667389 0.064846 BFGS: 25 17:17:39 -212.668323 0.054320 BFGS: 26 17:17:39 -212.669110 0.040524 BFGS: 27 17:17:39 -212.669764 0.045557 BFGS: 28 17:17:39 -212.670385 0.060601 BFGS: 29 17:17:39 -212.671009 0.072689 BFGS: 30 17:17:39 -212.671665 0.082365 BFGS: 31 17:17:40 -212.672375 0.089614 BFGS: 32 17:17:40 -212.673103 0.094461 BFGS: 33 17:17:40 -212.673901 0.096762 BFGS: 34 17:17:40 -212.675401 0.093235 BFGS: 35 17:17:40 -212.677692 0.087429 BFGS: 36 17:17:40 -212.679723 0.069357 BFGS: 37 17:17:40 -212.680709 0.030716 BFGS: 38 17:17:40 -212.680857 0.011339 BFGS: 39 17:17:40 -212.680884 0.003808 BFGS: 40 17:17:40 -212.680889 0.001005 BFGS: 41 17:17:40 -212.680890 0.000260 BFGS: 42 17:17:40 -212.680890 0.000057 BFGS: 43 17:17:41 -212.680890 0.000009 BFGS: 44 17:17:41 -212.680890 0.000002 BFGS: 45 17:17:41 -212.680890 0.000000 BFGS: 46 17:17:41 -212.680890 0.000000 BFGS: 47 17:17:41 -212.680890 0.000000 Minimization converged after 47 steps. Maximum force component: 6.884392438066824e-09 eV/Angstrom Maximum stress component: 2.026589874820822e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33966346 0.33966346 0.25 ] [0.66033654 0.66033654 0.25 ] [0.33966346 0.66033654 0.75 ] [0.66033654 0.33966346 0.75 ] [1. 0.5 0.62959861] [0.5 1. 0.37040139] [1. 0.5 0.12959861] [0.5 1. 0.87040139] [0.30626689 0.32921034 0.94505307] [0.69373311 0.67078966 0.94505307] [0.32921034 0.69373311 0.05494693] [0.67078966 0.30626689 0.05494693] [0.30626689 0.67078966 0.44505307] [0.69373311 0.32921034 0.44505307] [0.32921034 0.30626689 0.55494693] [0.67078966 0.69373311 0.55494693] [0.53236917 0.24020511 0.89992492] [0.46763083 0.75979489 0.89992492] [0.24020511 0.46763083 0.10007508] [0.75979489 0.53236917 0.10007508] [0.53236917 0.75979489 0.39992492] [0.46763083 0.24020511 0.39992492] [0.24020511 0.53236917 0.60007508] [0.75979489 0.46763083 0.60007508]] cellpar = Cell([[6.501455225709631, 4.484295854926064e-36, -2.5417248308319707e-38], [3.0087094199342768e-37, 6.501455225709637, 7.489098218849627e-19], [-6.6748364462803566e-37, 8.285219553931154e-19, 8.279378599000216]]) forces = [[-5.93204421e-10 -5.93204421e-10 -6.66990542e-29] [ 5.93204421e-10 5.93204421e-10 6.91482835e-29] [-5.93204421e-10 5.93204421e-10 6.99646933e-29] [ 5.93204421e-10 -5.93204421e-10 -6.99646933e-29] [ 5.16486627e-46 -6.41095125e-28 -6.40643163e-09] [-5.16486627e-46 6.46223869e-28 6.40643163e-09] [ 5.16486627e-46 -6.41415671e-28 -6.40643163e-09] [-5.16486627e-46 6.43659497e-28 6.40643163e-09] [-1.95845950e-09 -2.24958850e-09 5.12154514e-09] [ 1.95845950e-09 2.24958850e-09 5.12154514e-09] [-2.24958850e-09 1.95845950e-09 -5.12154514e-09] [ 2.24958850e-09 -1.95845950e-09 -5.12154514e-09] [-1.95845950e-09 2.24958850e-09 5.12154514e-09] [ 1.95845950e-09 -2.24958850e-09 5.12154514e-09] [-2.24958850e-09 -1.95845950e-09 -5.12154514e-09] [ 2.24958850e-09 1.95845950e-09 -5.12154514e-09] [-6.88439244e-09 4.67147452e-09 5.46670341e-09] [ 6.88439244e-09 -4.67147452e-09 5.46670341e-09] [ 4.67147452e-09 6.88439244e-09 -5.46670341e-09] [-4.67147452e-09 -6.88439244e-09 -5.46670341e-09] [-6.88439244e-09 -4.67147452e-09 5.46670341e-09] [ 6.88439244e-09 4.67147452e-09 5.46670341e-09] [ 4.67147452e-09 -6.88439244e-09 -5.46670341e-09] [-4.67147452e-09 6.88439244e-09 -5.46670341e-09]] stress = [-1.86449776e-11 -1.86449776e-11 2.02658987e-10 1.85240981e-26 -1.83190154e-33 -1.66440928e-49] energy per atom = -8.861703754823639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0