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 16:23:50 -10.641051 2.770607 BFGS: 1 16:23:50 -10.606293 3.500758 BFGS: 2 16:23:50 -10.788682 0.932338 BFGS: 3 16:23:50 -10.818516 0.899343 BFGS: 4 16:23:50 -10.903964 0.798146 BFGS: 5 16:23:50 -10.980466 0.704536 BFGS: 6 16:23:50 -11.048951 0.618627 BFGS: 7 16:23:50 -11.109726 0.540109 BFGS: 8 16:23:50 -11.163194 0.468530 BFGS: 9 16:23:50 -11.209865 0.403404 BFGS: 10 16:23:50 -11.250296 0.344247 BFGS: 11 16:23:50 -11.285042 0.296500 BFGS: 12 16:23:50 -11.314632 0.254346 BFGS: 13 16:23:50 -11.339566 0.216502 BFGS: 14 16:23:50 -11.360304 0.182904 BFGS: 15 16:23:50 -11.377274 0.153325 BFGS: 16 16:23:50 -11.390870 0.127461 BFGS: 17 16:23:50 -11.401455 0.104970 BFGS: 18 16:23:50 -11.409371 0.108647 BFGS: 19 16:23:50 -11.414937 0.116248 BFGS: 20 16:23:50 -11.418471 0.122502 BFGS: 21 16:23:50 -11.420329 0.127957 BFGS: 22 16:23:50 -11.420979 0.132112 BFGS: 23 16:23:50 -11.421942 0.137331 BFGS: 24 16:23:50 -11.424445 0.138856 BFGS: 25 16:23:50 -11.427965 0.122149 BFGS: 26 16:23:50 -11.432063 0.089884 BFGS: 27 16:23:50 -11.436710 0.063570 BFGS: 28 16:23:50 -11.441906 0.093312 BFGS: 29 16:23:50 -11.447691 0.110766 BFGS: 30 16:23:50 -11.453178 0.088362 BFGS: 31 16:23:50 -11.455817 0.022917 BFGS: 32 16:23:50 -11.456526 0.047918 BFGS: 33 16:23:50 -11.456570 0.036407 BFGS: 34 16:23:50 -11.456615 0.003235 BFGS: 35 16:23:50 -11.456616 0.000565 BFGS: 36 16:23:50 -11.456616 0.000000 BFGS: 37 16:23:50 -11.456616 0.000000 Minimization converged after 37 steps. Maximum force component: 4.486132596901317e-09 eV/Angstrom Maximum stress component: 1.296655525241323e-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([[3.093365734888716, -3.145529786936149e-18, -8.626270494874748e-33], [-1.546682867444358, 2.6789333096099495, -1.7097883473601756e-32], [-2.0622544206021977e-32, -5.990771975301592e-32, 7.2113436206994495]]) forces = [[ 2.38304229e-33 3.72682247e-41 -4.48613260e-09] [-5.46113854e-33 1.20386888e-33 -4.48613260e-09] [-2.38304229e-33 -3.72682247e-41 4.48613260e-09] [ 5.56043197e-33 -1.37585014e-33 4.48613260e-09]] stress = [-1.67760763e-11 -1.67760763e-11 -1.29665553e-10 -4.25354602e-34 2.21020720e-33 -5.19990902e-28] energy per atom = -2.7570724046645094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0