element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 23:15:52 -217.363834 6.4553 BFGS: 1 23:15:52 -220.668175 4.3653 BFGS: 2 23:15:52 -223.292615 2.1050 BFGS: 3 23:15:52 -224.377033 2.2085 BFGS: 4 23:15:52 -225.203187 2.6923 BFGS: 5 23:15:52 -226.017353 2.3364 BFGS: 6 23:15:52 -226.636480 0.9644 BFGS: 7 23:15:52 -226.769355 0.7382 BFGS: 8 23:15:52 -227.023836 0.9433 BFGS: 9 23:15:52 -227.232151 1.0358 BFGS: 10 23:15:52 -227.376916 0.5074 BFGS: 11 23:15:53 -227.404205 0.4356 BFGS: 12 23:15:53 -227.490202 0.5460 BFGS: 13 23:15:53 -227.549017 0.6057 BFGS: 14 23:15:53 -227.588919 0.4550 BFGS: 15 23:15:53 -227.610276 0.3880 BFGS: 16 23:15:53 -227.619996 0.3528 BFGS: 17 23:15:53 -227.645424 0.3319 BFGS: 18 23:15:53 -227.668164 0.2629 BFGS: 19 23:15:53 -227.683820 0.2083 BFGS: 20 23:15:53 -227.693345 0.1926 BFGS: 21 23:15:53 -227.707094 0.1762 BFGS: 22 23:15:53 -227.721506 0.2494 BFGS: 23 23:15:53 -227.730985 0.1688 BFGS: 24 23:15:53 -227.733372 0.1072 BFGS: 25 23:15:53 -227.733917 0.0949 BFGS: 26 23:15:53 -227.734697 0.0818 BFGS: 27 23:15:53 -227.736830 0.1487 BFGS: 28 23:15:53 -227.741632 0.2477 BFGS: 29 23:15:53 -227.746827 0.2745 BFGS: 30 23:15:53 -227.752467 0.2739 BFGS: 31 23:15:53 -227.758086 0.2405 BFGS: 32 23:15:54 -227.763169 0.1908 BFGS: 33 23:15:54 -227.767098 0.1172 BFGS: 34 23:15:54 -227.769216 0.0253 BFGS: 35 23:15:54 -227.769337 0.0053 BFGS: 36 23:15:54 -227.769373 0.0014 BFGS: 37 23:15:54 -227.769373 0.0013 BFGS: 38 23:15:54 -227.769371 0.0002 BFGS: 39 23:15:54 -227.769371 0.0000 BFGS: 40 23:15:54 -227.769371 0.0000 BFGS: 41 23:15:54 -227.769371 0.0000 BFGS: 42 23:15:54 -227.769371 0.0000 Minimization converged after 42 steps. Maximum force component: 6.8631209714166355e-09 eV/Angstrom Maximum stress component: 1.0555026643338554e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 2.28784888e-53] [0.00000000e+00 5.00000000e-01 2.28784888e-53] [5.00000000e-01 5.00000000e-01 1.60149422e-52] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.11919751e-01 7.88080249e-01 2.50000000e-01] [2.11919751e-01 4.23839503e-01 2.50000000e-01] [5.76160497e-01 7.88080249e-01 2.50000000e-01] [7.88080249e-01 2.11919751e-01 7.50000000e-01] [7.88080249e-01 5.76160497e-01 7.50000000e-01] [4.23839503e-01 2.11919751e-01 7.50000000e-01] [1.30387477e-01 3.16422434e-01 5.72318018e-01] [6.83577566e-01 8.13965043e-01 5.72318018e-01] [1.86034957e-01 8.69612523e-01 5.72318018e-01] [6.83577566e-01 8.69612523e-01 9.27681982e-01] [1.86034957e-01 3.16422434e-01 9.27681982e-01] [1.30387477e-01 8.13965043e-01 9.27681982e-01] [8.69612523e-01 6.83577566e-01 4.27681982e-01] [3.16422434e-01 1.86034957e-01 4.27681982e-01] [8.13965043e-01 1.30387477e-01 4.27681982e-01] [3.16422434e-01 1.30387477e-01 7.23180181e-02] [8.13965043e-01 6.83577566e-01 7.23180181e-02] [8.69612523e-01 1.86034957e-01 7.23180181e-02] [9.24495501e-01 2.93850077e-01 5.78820908e-01] [7.06149923e-01 6.30645424e-01 5.78820908e-01] [3.69354576e-01 7.55044986e-02 5.78820908e-01] [7.06149923e-01 7.55044986e-02 9.21179092e-01] [3.69354576e-01 2.93850077e-01 9.21179092e-01] [9.24495501e-01 6.30645424e-01 9.21179092e-01] [7.55044986e-02 7.06149923e-01 4.21179092e-01] [2.93850077e-01 3.69354576e-01 4.21179092e-01] [6.30645424e-01 9.24495501e-01 4.21179092e-01] [2.93850077e-01 9.24495501e-01 7.88209081e-02] [6.30645424e-01 7.06149923e-01 7.88209081e-02] [7.55044986e-02 3.69354576e-01 7.88209081e-02]] cellpar = Cell([[8.255879533764622, 2.73328048525977e-18, -2.213179047592885e-36], [-4.127939766882311, 7.149801406824194, -2.2213652704774776e-37], [-1.2404537746560824e-35, -1.1506468371358334e-36, 7.301522225198478]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.20444352e-09 -6.95385788e-10 5.75988543e-30] [ 4.49324552e-26 1.39077158e-09 -3.83992362e-30] [-1.20444352e-09 -6.95385788e-10 4.52110053e-46] [-1.20444352e-09 6.95385788e-10 1.91996181e-30] [-4.16252898e-26 -1.39077158e-09 -1.15197709e-29] [ 1.20444352e-09 6.95385788e-10 -4.52110053e-46] [-6.86312097e-09 1.30661544e-10 -8.13079957e-10] [ 3.31840427e-09 -6.00896788e-09 -8.13079957e-10] [ 3.54471670e-09 5.87830634e-09 -8.13079957e-10] [-3.54471670e-09 5.87830634e-09 8.13079957e-10] [ 6.86312097e-09 1.30661544e-10 8.13079957e-10] [-3.31840427e-09 -6.00896788e-09 8.13079957e-10] [ 6.86312097e-09 -1.30661544e-10 8.13079957e-10] [-3.31840427e-09 6.00896788e-09 8.13079957e-10] [-3.54471670e-09 -5.87830634e-09 8.13079957e-10] [ 3.54471670e-09 -5.87830634e-09 -8.13079957e-10] [-6.86312097e-09 -1.30661544e-10 -8.13079957e-10] [ 3.31840427e-09 6.00896788e-09 -8.13079957e-10] [ 5.72601948e-09 2.67098376e-09 -5.26107861e-09] [-5.17614953e-09 3.62338645e-09 -5.26107861e-09] [-5.49869951e-10 -6.29437022e-09 -5.26107861e-09] [ 5.49869951e-10 -6.29437022e-09 5.26107861e-09] [-5.72601948e-09 2.67098376e-09 5.26107861e-09] [ 5.17614953e-09 3.62338645e-09 5.26107861e-09] [-5.72601948e-09 -2.67098376e-09 5.26107861e-09] [ 5.17614953e-09 -3.62338645e-09 5.26107861e-09] [ 5.49869951e-10 6.29437022e-09 5.26107861e-09] [-5.49869951e-10 6.29437022e-09 -5.26107861e-09] [ 5.72601948e-09 -2.67098376e-09 -5.26107861e-09] [-5.17614953e-09 -3.62338645e-09 -5.26107861e-09]] stress = [ 9.54798014e-11 9.54798014e-11 -1.05550266e-10 3.61052025e-29 1.78674415e-29 8.46156945e-27] energy per atom = -6.230920358790584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0