element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:07:10 -16.725755 0.277856 BFGS: 1 16:07:11 -16.724792 0.359696 BFGS: 2 16:07:11 -16.727509 0.083476 BFGS: 3 16:07:11 -16.727774 0.072078 BFGS: 4 16:07:11 -16.734750 0.325584 BFGS: 5 16:07:11 -16.741279 0.448129 BFGS: 6 16:07:11 -16.747872 0.464383 BFGS: 7 16:07:11 -16.754129 0.419321 BFGS: 8 16:07:11 -16.759532 0.339573 BFGS: 9 16:07:12 -16.763763 0.242375 BFGS: 10 16:07:12 -16.766717 0.138843 BFGS: 11 16:07:12 -16.768442 0.037858 BFGS: 12 16:07:12 -16.769103 0.047568 BFGS: 13 16:07:12 -16.769175 0.045135 BFGS: 14 16:07:12 -16.769222 0.018159 BFGS: 15 16:07:12 -16.769227 0.002564 BFGS: 16 16:07:12 -16.769227 0.000376 BFGS: 17 16:07:12 -16.769227 0.000320 BFGS: 18 16:07:12 -16.769227 0.000311 BFGS: 19 16:07:12 -16.769227 0.000291 BFGS: 20 16:07:12 -16.769227 0.000261 BFGS: 21 16:07:12 -16.769227 0.000374 BFGS: 22 16:07:12 -16.769227 0.000543 BFGS: 23 16:07:12 -16.769228 0.000661 BFGS: 24 16:07:12 -16.769228 0.000540 BFGS: 25 16:07:13 -16.769229 0.000218 BFGS: 26 16:07:13 -16.769229 0.000039 BFGS: 27 16:07:13 -16.769229 0.000004 BFGS: 28 16:07:13 -16.769229 0.000000 BFGS: 29 16:07:13 -16.769229 0.000000 BFGS: 30 16:07:13 -16.769229 0.000000 Minimization converged after 30 steps. Maximum force component: 9.177112442172074e-10 eV/Angstrom Maximum stress component: 2.057403281874837e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.48862124e-01] [4.72597431e-17 2.18432350e-16 4.51137876e-01] [6.66666667e-01 3.33333333e-01 8.82195457e-01] [6.66666667e-01 3.33333333e-01 7.84471209e-01] [3.33333333e-01 6.66666667e-01 2.15528791e-01] [3.33333333e-01 6.66666667e-01 1.17804543e-01]] cellpar = Cell([[3.9091180402881185, 4.489070299525252e-17, 9.164894322148918e-17], [-1.9545590201440592, 3.385395529281553, 1.627524501238485e-16], [5.2924653370509235e-17, 1.240573595042823e-15, 12.590120356355358]]) forces = [[-3.85775097e-27 -9.04271211e-26 -9.17711244e-10] [ 3.85775092e-27 9.04271210e-26 9.17711244e-10] [-3.85775097e-27 -9.04271211e-26 -9.17711244e-10] [ 3.85775092e-27 9.04271210e-26 9.17711244e-10] [-3.85775097e-27 -9.04271211e-26 -9.17711244e-10] [ 3.85775092e-27 9.04271210e-26 9.17711244e-10]] stress = [ 5.03353448e-12 5.03353448e-12 2.05740328e-11 -7.09900608e-28 -1.38520211e-28 9.01443061e-28] energy per atom = -2.708387708730729 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:07:15 -16.642842 0.292122 BFGS: 1 16:07:15 -16.642521 0.369210 BFGS: 2 16:07:15 -16.645895 0.161282 BFGS: 3 16:07:15 -16.647381 0.159889 BFGS: 4 16:07:16 -16.657943 0.437828 BFGS: 5 16:07:16 -16.670936 0.672888 BFGS: 6 16:07:16 -16.684298 0.761364 BFGS: 7 16:07:16 -16.697877 0.766954 BFGS: 8 16:07:16 -16.711030 0.721204 BFGS: 9 16:07:16 -16.723156 0.644694 BFGS: 10 16:07:16 -16.733858 0.551714 BFGS: 11 16:07:16 -16.742959 0.451836 BFGS: 12 16:07:16 -16.750448 0.351301 BFGS: 13 16:07:16 -16.756411 0.254268 BFGS: 14 16:07:16 -16.760987 0.163751 BFGS: 15 16:07:16 -16.764339 0.082310 BFGS: 16 16:07:16 -16.766642 0.015166 BFGS: 17 16:07:16 -16.768073 0.041407 BFGS: 18 16:07:16 -16.768813 0.072949 BFGS: 19 16:07:16 -16.769035 0.063711 BFGS: 20 16:07:16 -16.769094 0.034353 BFGS: 21 16:07:16 -16.769112 0.005572 BFGS: 22 16:07:16 -16.769113 0.003076 BFGS: 23 16:07:16 -16.769113 0.003497 BFGS: 24 16:07:16 -16.769114 0.003824 BFGS: 25 16:07:16 -16.769115 0.004353 BFGS: 26 16:07:16 -16.769118 0.005100 BFGS: 27 16:07:16 -16.769126 0.007679 BFGS: 28 16:07:16 -16.769144 0.010667 BFGS: 29 16:07:16 -16.769174 0.011723 BFGS: 30 16:07:17 -16.769208 0.009094 BFGS: 31 16:07:17 -16.769225 0.005264 BFGS: 32 16:07:17 -16.769229 0.001650 BFGS: 33 16:07:17 -16.769229 0.000173 BFGS: 34 16:07:17 -16.769229 0.000002 BFGS: 35 16:07:17 -16.769229 0.000000 BFGS: 36 16:07:17 -16.769229 0.000000 Minimization converged after 36 steps. Maximum force component: 6.4459412757993015e-09 eV/Angstrom Maximum stress component: 8.400470492591846e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.48862124e-01] [0.00000000e+00 7.44511949e-17 4.51137876e-01] [6.66666667e-01 3.33333333e-01 8.82195457e-01] [6.66666667e-01 3.33333333e-01 7.84471209e-01] [3.33333333e-01 6.66666667e-01 2.15528791e-01] [3.33333333e-01 6.66666667e-01 1.17804543e-01]] cellpar = Cell([[3.9091180395532485, 1.870083456244612e-17, 1.6071885694428958e-16], [-1.9545590197766243, 3.385395528645135, 2.7868534950188822e-16], [5.701216008799569e-17, 1.4521576955045485e-15, 12.590120402556172]]) forces = [[ 2.91893178e-26 7.43481629e-25 6.44594128e-09] [-2.91893182e-26 -7.43481629e-25 -6.44594128e-09] [ 2.91893179e-26 7.43481630e-25 6.44594128e-09] [-2.91893186e-26 -7.43481629e-25 -6.44594128e-09] [ 2.91893185e-26 7.43481629e-25 6.44594128e-09] [-2.91893182e-26 -7.43481629e-25 -6.44594128e-09]] stress = [ 1.23810148e-11 1.23810148e-11 -8.40047049e-11 -5.50747244e-27 -1.10173404e-27 8.46032222e-28] energy per atom = -2.70838770873074 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0