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 18:57:59 -211.839294 2.5801 BFGS: 1 18:57:59 -212.444497 1.1276 BFGS: 2 18:57:59 -212.595734 0.2440 BFGS: 3 18:57:59 -212.606655 0.2202 BFGS: 4 18:57:59 -212.618100 0.2155 BFGS: 5 18:57:59 -212.622873 0.2027 BFGS: 6 18:57:59 -212.634905 0.1495 BFGS: 7 18:57:59 -212.640141 0.1226 BFGS: 8 18:57:59 -212.645889 0.1220 BFGS: 9 18:57:59 -212.651931 0.1623 BFGS: 10 18:58:00 -212.658244 0.1368 BFGS: 11 18:58:00 -212.661678 0.0589 BFGS: 12 18:58:00 -212.662758 0.0353 BFGS: 13 18:58:00 -212.663010 0.0330 BFGS: 14 18:58:00 -212.663097 0.0321 BFGS: 15 18:58:00 -212.663158 0.0321 BFGS: 16 18:58:00 -212.663244 0.0326 BFGS: 17 18:58:00 -212.663393 0.0335 BFGS: 18 18:58:00 -212.663610 0.0343 BFGS: 19 18:58:00 -212.663864 0.0349 BFGS: 20 18:58:00 -212.664142 0.0432 BFGS: 21 18:58:00 -212.664531 0.0473 BFGS: 22 18:58:00 -212.665205 0.0488 BFGS: 23 18:58:00 -212.666311 0.0669 BFGS: 24 18:58:00 -212.667389 0.0648 BFGS: 25 18:58:00 -212.668323 0.0543 BFGS: 26 18:58:00 -212.669110 0.0405 BFGS: 27 18:58:00 -212.669764 0.0456 BFGS: 28 18:58:00 -212.670385 0.0606 BFGS: 29 18:58:00 -212.671009 0.0727 BFGS: 30 18:58:00 -212.671665 0.0824 BFGS: 31 18:58:00 -212.672375 0.0896 BFGS: 32 18:58:00 -212.673103 0.0945 BFGS: 33 18:58:00 -212.673901 0.0968 BFGS: 34 18:58:00 -212.675401 0.0932 BFGS: 35 18:58:00 -212.677692 0.0874 BFGS: 36 18:58:00 -212.679723 0.0694 BFGS: 37 18:58:00 -212.680709 0.0307 BFGS: 38 18:58:00 -212.680857 0.0113 BFGS: 39 18:58:00 -212.680884 0.0038 BFGS: 40 18:58:00 -212.680889 0.0010 BFGS: 41 18:58:00 -212.680890 0.0003 BFGS: 42 18:58:00 -212.680890 0.0001 BFGS: 43 18:58:00 -212.680890 0.0000 BFGS: 44 18:58:00 -212.680890 0.0000 BFGS: 45 18:58:00 -212.680890 0.0000 BFGS: 46 18:58:00 -212.680890 0.0000 BFGS: 47 18:58:00 -212.680890 0.0000 Minimization converged after 47 steps. Maximum force component: 6.884386658835566e-09 eV/Angstrom Maximum stress component: 2.026603165693492e-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([[6.501455225709634, 1.065521911271269e-36, 2.6171594727782773e-40], [5.850757373145984e-38, 6.501455225709641, -1.1624080248519943e-19], [6.872935741364386e-39, -1.474146344151118e-19, 8.279378599000214]]) forces = [[-5.93201474e-10 -5.93201474e-10 1.06059664e-29] [ 5.93201474e-10 5.93201474e-10 -8.97314683e-30] [-5.93201474e-10 5.93201474e-10 -9.78955659e-30] [ 5.93201474e-10 -5.93201474e-10 7.34032731e-30] [-9.61639473e-31 1.14066917e-28 -6.40644123e-09] [ 5.31815986e-48 -1.14066917e-28 6.40644123e-09] [ 1.28218596e-30 1.13906644e-28 -6.40644123e-09] [ 5.31815986e-48 -1.14066917e-28 6.40644123e-09] [-1.95843629e-09 -2.24956024e-09 5.12159016e-09] [ 1.95843629e-09 2.24956024e-09 5.12159016e-09] [-2.24956024e-09 1.95843629e-09 -5.12159016e-09] [ 2.24956024e-09 -1.95843629e-09 -5.12159016e-09] [-1.95843629e-09 2.24956024e-09 5.12159016e-09] [ 1.95843629e-09 -2.24956024e-09 5.12159016e-09] [-2.24956024e-09 -1.95843629e-09 -5.12159016e-09] [ 2.24956024e-09 1.95843629e-09 -5.12159016e-09] [-6.88438666e-09 4.67144164e-09 5.46674386e-09] [ 6.88438666e-09 -4.67144164e-09 5.46674386e-09] [ 4.67144164e-09 6.88438666e-09 -5.46674386e-09] [-4.67144164e-09 -6.88438666e-09 -5.46674386e-09] [-6.88438666e-09 -4.67144164e-09 5.46674386e-09] [ 6.88438666e-09 4.67144164e-09 5.46674386e-09] [ 4.67144164e-09 -6.88438666e-09 -5.46674386e-09] [-4.67144164e-09 6.88438666e-09 -5.46674386e-09]] stress = [-1.86431067e-11 -1.86431067e-11 2.02660317e-10 3.38329091e-28 3.66380308e-33 6.95224125e-51] 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