element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:37:23 -9.109037 2.787870 BFGS: 1 15:37:23 -9.037014 4.149969 BFGS: 2 15:37:23 -9.296381 1.450966 BFGS: 3 15:37:23 -9.384560 1.363747 BFGS: 4 15:37:23 -9.505055 1.239323 BFGS: 5 15:37:23 -9.617680 1.246588 BFGS: 6 15:37:23 -9.724100 1.307370 BFGS: 7 15:37:23 -9.823561 1.275916 BFGS: 8 15:37:23 -9.915406 1.197455 BFGS: 9 15:37:24 -9.999454 1.097888 BFGS: 10 15:37:24 -10.075899 0.991734 BFGS: 11 15:37:24 -10.145156 0.886849 BFGS: 12 15:37:24 -10.207736 0.787275 BFGS: 13 15:37:24 -10.264178 0.694908 BFGS: 14 15:37:24 -10.315007 0.610453 BFGS: 15 15:37:24 -10.360721 0.533970 BFGS: 16 15:37:24 -10.401783 0.465174 BFGS: 17 15:37:24 -10.438616 0.403609 BFGS: 18 15:37:24 -10.471608 0.348743 BFGS: 19 15:37:24 -10.501111 0.300021 BFGS: 20 15:37:24 -10.527447 0.256895 BFGS: 21 15:37:24 -10.550908 0.218970 BFGS: 22 15:37:24 -10.571761 0.194678 BFGS: 23 15:37:24 -10.590247 0.172569 BFGS: 24 15:37:24 -10.606589 0.152465 BFGS: 25 15:37:24 -10.620985 0.134201 BFGS: 26 15:37:24 -10.633621 0.117624 BFGS: 27 15:37:24 -10.644662 0.102594 BFGS: 28 15:37:24 -10.654261 0.088981 BFGS: 29 15:37:24 -10.662557 0.076666 BFGS: 30 15:37:24 -10.669677 0.065540 BFGS: 31 15:37:24 -10.675736 0.055501 BFGS: 32 15:37:24 -10.680839 0.046456 BFGS: 33 15:37:24 -10.685083 0.038320 BFGS: 34 15:37:24 -10.688555 0.031013 BFGS: 35 15:37:24 -10.691336 0.024463 BFGS: 36 15:37:24 -10.693497 0.018603 BFGS: 37 15:37:24 -10.695106 0.015608 BFGS: 38 15:37:24 -10.696223 0.015203 BFGS: 39 15:37:24 -10.696903 0.015195 BFGS: 40 15:37:25 -10.697198 0.015632 BFGS: 41 15:37:25 -10.697222 0.016114 BFGS: 42 15:37:25 -10.697228 0.016424 BFGS: 43 15:37:25 -10.697256 0.017811 BFGS: 44 15:37:25 -10.697314 0.019858 BFGS: 45 15:37:25 -10.697470 0.022397 BFGS: 46 15:37:25 -10.697809 0.018154 BFGS: 47 15:37:25 -10.698242 0.022055 BFGS: 48 15:37:25 -10.698661 0.060455 BFGS: 49 15:37:25 -10.699086 0.067909 BFGS: 50 15:37:25 -10.699232 0.008617 BFGS: 51 15:37:25 -10.699234 0.008118 BFGS: 52 15:37:25 -10.699235 0.003722 BFGS: 53 15:37:25 -10.699236 0.000707 BFGS: 54 15:37:25 -10.699236 0.000017 BFGS: 55 15:37:25 -10.699236 0.000005 BFGS: 56 15:37:25 -10.699236 0.000000 BFGS: 57 15:37:25 -10.699236 0.000000 Minimization converged after 57 steps. Maximum force component: 5.605861471594731e-09 eV/Angstrom Maximum stress component: 1.2552604719488877e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.67626536] [0.66666666 0.33333334 0.17626536] [0.66666666 0.33333334 0.32373464] [0.33333333 0.66666667 0.82373464]] cellpar = Cell([[3.762515801589, 9.665444271164877e-17, 1.250146513103771e-35], [-1.8812579007945, 3.258434266316445, 1.7338333693992134e-35], [4.525473753243936e-35, 1.4900610321564494e-34, 8.084965816843948]]) forces = [[ 2.41544728e-34 1.03316160e-43 5.60586147e-09] [-1.20772364e-34 1.03316151e-43 5.60586147e-09] [ 2.41544728e-34 -4.18367742e-34 -5.60586147e-09] [-3.62317092e-34 -1.03316163e-43 -5.60586147e-09]] stress = [-9.39747036e-12 -9.39747036e-12 1.25526047e-10 -7.79797893e-35 -1.21558461e-33 -6.83212732e-29] energy per atom = -2.5876759015734185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0