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_XiaoShiHao_2017_PHOC__SM_424780295507_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 14:38:34 -10.641051 2.770607 BFGS: 1 14:38:34 -10.606293 3.500758 BFGS: 2 14:38:34 -10.788682 0.932338 BFGS: 3 14:38:34 -10.818516 0.899343 BFGS: 4 14:38:34 -10.903964 0.798146 BFGS: 5 14:38:34 -10.980466 0.704536 BFGS: 6 14:38:34 -11.048951 0.618627 BFGS: 7 14:38:34 -11.109726 0.540109 BFGS: 8 14:38:34 -11.163194 0.468530 BFGS: 9 14:38:34 -11.209865 0.403404 BFGS: 10 14:38:34 -11.250296 0.344247 BFGS: 11 14:38:34 -11.285042 0.296500 BFGS: 12 14:38:34 -11.314632 0.254346 BFGS: 13 14:38:34 -11.339566 0.216502 BFGS: 14 14:38:34 -11.360304 0.182904 BFGS: 15 14:38:34 -11.377274 0.153325 BFGS: 16 14:38:34 -11.390870 0.127461 BFGS: 17 14:38:34 -11.401455 0.104970 BFGS: 18 14:38:34 -11.409371 0.108647 BFGS: 19 14:38:34 -11.414937 0.116248 BFGS: 20 14:38:34 -11.418471 0.122502 BFGS: 21 14:38:34 -11.420329 0.127957 BFGS: 22 14:38:34 -11.420979 0.132112 BFGS: 23 14:38:34 -11.421942 0.137331 BFGS: 24 14:38:34 -11.424445 0.138856 BFGS: 25 14:38:34 -11.427965 0.122149 BFGS: 26 14:38:34 -11.432063 0.089884 BFGS: 27 14:38:34 -11.436710 0.063570 BFGS: 28 14:38:34 -11.441906 0.093312 BFGS: 29 14:38:34 -11.447691 0.110766 BFGS: 30 14:38:34 -11.453178 0.088362 BFGS: 31 14:38:34 -11.455817 0.022917 BFGS: 32 14:38:34 -11.456526 0.047918 BFGS: 33 14:38:34 -11.456570 0.036407 BFGS: 34 14:38:35 -11.456615 0.003235 BFGS: 35 14:38:35 -11.456616 0.000565 BFGS: 36 14:38:35 -11.456616 0.000000 BFGS: 37 14:38:35 -11.456616 0.000000 Minimization converged after 37 steps. Maximum force component: 4.486270456831041e-09 eV/Angstrom Maximum stress component: 1.2967128592722673e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.66241727] [0.66666666 0.33333334 0.16241727] [0.66666666 0.33333334 0.33758273] [0.33333333 0.66666667 0.83758273]] cellpar = Cell([[3.0933657348887174, -9.685825162894566e-17, -2.0886788639234054e-32], [-1.5466828674443587, 2.6789333096099477, -4.1772450114547925e-32], [-5.010711693215781e-32, -1.4460477170583788e-31, 7.211343620699457]]) forces = [[-5.95760567e-33 4.81547544e-33 -4.48627046e-09] [ 2.38304231e-33 -1.37585001e-33 -4.48627046e-09] [ 7.54630052e-33 -2.06377524e-33 4.48627046e-09] [-7.14912687e-33 4.12755021e-33 4.48627046e-09]] stress = [-1.67760729e-11 -1.67760729e-11 -1.29671286e-10 -6.50765334e-41 -2.25432252e-41 -6.13652805e-28] energy per atom = -2.7570724046645108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0