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 15:29:46 -9.109037 2.7879 BFGS: 1 15:29:46 -9.037014 4.1500 BFGS: 2 15:29:46 -9.296381 1.4510 BFGS: 3 15:29:46 -9.384560 1.3637 BFGS: 4 15:29:46 -9.505055 1.2393 BFGS: 5 15:29:46 -9.617680 1.2466 BFGS: 6 15:29:46 -9.724100 1.3074 BFGS: 7 15:29:46 -9.823561 1.2759 BFGS: 8 15:29:46 -9.915406 1.1975 BFGS: 9 15:29:46 -9.999454 1.0979 BFGS: 10 15:29:46 -10.075899 0.9917 BFGS: 11 15:29:46 -10.145156 0.8868 BFGS: 12 15:29:46 -10.207736 0.7873 BFGS: 13 15:29:46 -10.264178 0.6949 BFGS: 14 15:29:46 -10.315007 0.6105 BFGS: 15 15:29:46 -10.360721 0.5340 BFGS: 16 15:29:46 -10.401783 0.4652 BFGS: 17 15:29:46 -10.438616 0.4036 BFGS: 18 15:29:46 -10.471608 0.3487 BFGS: 19 15:29:46 -10.501111 0.3000 BFGS: 20 15:29:46 -10.527447 0.2569 BFGS: 21 15:29:46 -10.550908 0.2190 BFGS: 22 15:29:46 -10.571761 0.1947 BFGS: 23 15:29:46 -10.590247 0.1726 BFGS: 24 15:29:46 -10.606589 0.1525 BFGS: 25 15:29:46 -10.620985 0.1342 BFGS: 26 15:29:46 -10.633621 0.1176 BFGS: 27 15:29:46 -10.644662 0.1026 BFGS: 28 15:29:46 -10.654261 0.0890 BFGS: 29 15:29:46 -10.662557 0.0767 BFGS: 30 15:29:47 -10.669677 0.0655 BFGS: 31 15:29:47 -10.675736 0.0555 BFGS: 32 15:29:47 -10.680839 0.0465 BFGS: 33 15:29:47 -10.685083 0.0383 BFGS: 34 15:29:47 -10.688555 0.0310 BFGS: 35 15:29:47 -10.691336 0.0245 BFGS: 36 15:29:47 -10.693497 0.0186 BFGS: 37 15:29:47 -10.695106 0.0156 BFGS: 38 15:29:47 -10.696223 0.0152 BFGS: 39 15:29:47 -10.696903 0.0152 BFGS: 40 15:29:47 -10.697198 0.0156 BFGS: 41 15:29:47 -10.697222 0.0161 BFGS: 42 15:29:47 -10.697228 0.0164 BFGS: 43 15:29:47 -10.697256 0.0178 BFGS: 44 15:29:47 -10.697314 0.0199 BFGS: 45 15:29:47 -10.697470 0.0224 BFGS: 46 15:29:47 -10.697809 0.0182 BFGS: 47 15:29:47 -10.698242 0.0221 BFGS: 48 15:29:47 -10.698661 0.0605 BFGS: 49 15:29:47 -10.699086 0.0679 BFGS: 50 15:29:47 -10.699232 0.0086 BFGS: 51 15:29:47 -10.699234 0.0081 BFGS: 52 15:29:47 -10.699235 0.0037 BFGS: 53 15:29:47 -10.699236 0.0007 BFGS: 54 15:29:47 -10.699236 0.0000 BFGS: 55 15:29:47 -10.699236 0.0000 BFGS: 56 15:29:47 -10.699236 0.0000 BFGS: 57 15:29:47 -10.699236 0.0000 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