element(s): ['O', 'Zn'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1979', '1.6039901', '0.38191588', '0.00048411652'] model name: Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.88191588] [0.33333333 0.66666667 0.50048412]] spacegroup = 186 cell = [[3.1979, 0, 0], [-1.59895, 2.7694626387623, 0], [0, 0, 5.1294]] ========================================= Step Time Energy fmax BFGS: 0 12:02:31 -15.357425 1.008213 BFGS: 1 12:02:31 -15.394320 0.887521 BFGS: 2 12:02:31 -15.480693 0.497458 BFGS: 3 12:02:31 -15.512026 0.149795 BFGS: 4 12:02:31 -15.512868 0.072048 BFGS: 5 12:02:31 -15.512982 0.047341 BFGS: 6 12:02:31 -15.513120 0.025813 BFGS: 7 12:02:31 -15.513199 0.017370 BFGS: 8 12:02:31 -15.513289 0.021901 BFGS: 9 12:02:31 -15.513411 0.024234 BFGS: 10 12:02:31 -15.513529 0.018607 BFGS: 11 12:02:31 -15.513560 0.007756 BFGS: 12 12:02:31 -15.513541 0.002136 BFGS: 13 12:02:31 -15.513533 0.000184 BFGS: 14 12:02:31 -15.513533 0.000015 BFGS: 15 12:02:31 -15.513533 0.000001 BFGS: 16 12:02:31 -15.513533 0.000000 BFGS: 17 12:02:31 -15.513533 0.000000 Minimization converged after 17 steps. Maximum force component: 1.9345949663237505e-09 eV/Angstrom Maximum stress component: 2.597677721901493e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.8794527 ] [0.66666666 0.33333334 0.3794527 ] [0.33333333 0.66666667 0.5029473 ] [0.66666666 0.33333334 0.0029473 ]] cellpar = Cell([[3.280069394759974, -1.3534394057329602e-18, -3.820800935603306e-37], [-1.640034697379987, 2.840623422037987, -6.636014057245009e-38], [-1.735461310759587e-38, -6.692585267028475e-37, 5.313050115128168]]) forces = [[ 1.54981578e-31 -1.28382419e-31 1.93459497e-09] [-2.69533178e-31 9.33690318e-32 1.93459497e-09] [ 6.31915919e-48 2.43690317e-46 -1.93458703e-09] [ 6.31915919e-48 2.43690317e-46 -1.93458703e-09]] stress = [-7.78553086e-12 -7.78553086e-12 -2.59767772e-10 4.35573662e-33 -7.54435714e-33 -4.38244132e-28] energy per atom = -3.8240505437024885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0