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 15:31:03 -10.641051 2.7706 BFGS: 1 15:31:03 -10.606293 3.5008 BFGS: 2 15:31:03 -10.788682 0.9323 BFGS: 3 15:31:03 -10.818516 0.8993 BFGS: 4 15:31:03 -10.903964 0.7981 BFGS: 5 15:31:03 -10.980466 0.7045 BFGS: 6 15:31:03 -11.048951 0.6186 BFGS: 7 15:31:03 -11.109726 0.5401 BFGS: 8 15:31:03 -11.163194 0.4685 BFGS: 9 15:31:03 -11.209865 0.4034 BFGS: 10 15:31:03 -11.250296 0.3442 BFGS: 11 15:31:03 -11.285042 0.2965 BFGS: 12 15:31:03 -11.314632 0.2543 BFGS: 13 15:31:03 -11.339566 0.2165 BFGS: 14 15:31:03 -11.360304 0.1829 BFGS: 15 15:31:03 -11.377274 0.1533 BFGS: 16 15:31:03 -11.390870 0.1275 BFGS: 17 15:31:03 -11.401455 0.1050 BFGS: 18 15:31:03 -11.409371 0.1086 BFGS: 19 15:31:03 -11.414937 0.1162 BFGS: 20 15:31:03 -11.418471 0.1225 BFGS: 21 15:31:03 -11.420329 0.1280 BFGS: 22 15:31:04 -11.420979 0.1321 BFGS: 23 15:31:04 -11.421942 0.1373 BFGS: 24 15:31:04 -11.424445 0.1389 BFGS: 25 15:31:04 -11.427965 0.1221 BFGS: 26 15:31:04 -11.432063 0.0899 BFGS: 27 15:31:04 -11.436710 0.0636 BFGS: 28 15:31:04 -11.441906 0.0933 BFGS: 29 15:31:04 -11.447691 0.1108 BFGS: 30 15:31:04 -11.453178 0.0884 BFGS: 31 15:31:04 -11.455817 0.0229 BFGS: 32 15:31:04 -11.456526 0.0479 BFGS: 33 15:31:04 -11.456570 0.0364 BFGS: 34 15:31:04 -11.456615 0.0032 BFGS: 35 15:31:04 -11.456616 0.0006 BFGS: 36 15:31:04 -11.456616 0.0000 BFGS: 37 15:31:04 -11.456616 0.0000 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