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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 16:21:51 -9.109037 2.787870 BFGS: 1 16:21:51 -9.037014 4.149969 BFGS: 2 16:21:51 -9.296381 1.450966 BFGS: 3 16:21:51 -9.384560 1.363747 BFGS: 4 16:21:51 -9.505055 1.239323 BFGS: 5 16:21:51 -9.617680 1.246588 BFGS: 6 16:21:51 -9.724100 1.307370 BFGS: 7 16:21:51 -9.823561 1.275916 BFGS: 8 16:21:51 -9.915406 1.197455 BFGS: 9 16:21:51 -9.999454 1.097888 BFGS: 10 16:21:51 -10.075899 0.991734 BFGS: 11 16:21:51 -10.145156 0.886849 BFGS: 12 16:21:51 -10.207736 0.787275 BFGS: 13 16:21:51 -10.264178 0.694908 BFGS: 14 16:21:51 -10.315007 0.610453 BFGS: 15 16:21:51 -10.360721 0.533970 BFGS: 16 16:21:51 -10.401783 0.465174 BFGS: 17 16:21:51 -10.438616 0.403609 BFGS: 18 16:21:51 -10.471608 0.348743 BFGS: 19 16:21:51 -10.501111 0.300021 BFGS: 20 16:21:51 -10.527447 0.256895 BFGS: 21 16:21:51 -10.550908 0.218970 BFGS: 22 16:21:51 -10.571761 0.194678 BFGS: 23 16:21:51 -10.590247 0.172569 BFGS: 24 16:21:51 -10.606589 0.152465 BFGS: 25 16:21:51 -10.620985 0.134201 BFGS: 26 16:21:51 -10.633621 0.117624 BFGS: 27 16:21:51 -10.644662 0.102594 BFGS: 28 16:21:51 -10.654261 0.088981 BFGS: 29 16:21:51 -10.662557 0.076666 BFGS: 30 16:21:51 -10.669677 0.065540 BFGS: 31 16:21:51 -10.675736 0.055501 BFGS: 32 16:21:51 -10.680839 0.046456 BFGS: 33 16:21:51 -10.685083 0.038320 BFGS: 34 16:21:51 -10.688555 0.031013 BFGS: 35 16:21:51 -10.691336 0.024463 BFGS: 36 16:21:51 -10.693497 0.018603 BFGS: 37 16:21:51 -10.695106 0.015608 BFGS: 38 16:21:51 -10.696223 0.015203 BFGS: 39 16:21:51 -10.696903 0.015195 BFGS: 40 16:21:51 -10.697198 0.015632 BFGS: 41 16:21:51 -10.697222 0.016114 BFGS: 42 16:21:51 -10.697228 0.016424 BFGS: 43 16:21:51 -10.697256 0.017811 BFGS: 44 16:21:51 -10.697314 0.019858 BFGS: 45 16:21:51 -10.697470 0.022397 BFGS: 46 16:21:51 -10.697809 0.018154 BFGS: 47 16:21:51 -10.698242 0.022055 BFGS: 48 16:21:51 -10.698661 0.060455 BFGS: 49 16:21:51 -10.699086 0.067909 BFGS: 50 16:21:51 -10.699232 0.008617 BFGS: 51 16:21:51 -10.699234 0.008118 BFGS: 52 16:21:51 -10.699235 0.003722 BFGS: 53 16:21:51 -10.699236 0.000707 BFGS: 54 16:21:51 -10.699236 0.000017 BFGS: 55 16:21:51 -10.699236 0.000005 BFGS: 56 16:21:51 -10.699236 0.000000 BFGS: 57 16:21:51 -10.699236 0.000000 Minimization converged after 57 steps. Maximum force component: 5.6058012145373454e-09 eV/Angstrom Maximum stress component: 1.255246028985975e-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([[3.762515801589002, -1.2569593895235568e-16, 5.1234090859391877e-36], [-1.881257900794501, 3.2584342663164474, 7.735338276343822e-36], [1.850825904367801e-35, 4.669683942234673e-35, 8.084965816843937]]) forces = [[-2.86834365e-34 7.84439516e-35 5.60580121e-09] [ 1.28329078e-44 3.23777744e-44 5.60580121e-09] [-2.11351637e-34 -5.22959677e-35 -5.60580121e-09] [-1.28329078e-44 -3.23777744e-44 -5.60580121e-09]] stress = [-9.39746189e-12 -9.39746189e-12 1.25524603e-10 1.24767663e-33 -5.14530058e-45 7.64212732e-28] energy per atom = -2.5876759015734176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0