element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 20:58:02 -314.154083 0.8530 BFGS: 1 20:58:02 -314.288772 0.4374 BFGS: 2 20:58:02 -314.318340 0.4121 BFGS: 3 20:58:02 -314.360409 0.3353 BFGS: 4 20:58:02 -314.388621 0.2631 BFGS: 5 20:58:02 -314.405448 0.2174 BFGS: 6 20:58:02 -314.415255 0.1969 BFGS: 7 20:58:02 -314.430825 0.1980 BFGS: 8 20:58:02 -314.456515 0.3261 BFGS: 9 20:58:03 -314.484026 0.4067 BFGS: 10 20:58:03 -314.513576 0.4618 BFGS: 11 20:58:03 -314.544782 0.5016 BFGS: 12 20:58:03 -314.577271 0.5308 BFGS: 13 20:58:03 -314.610749 0.5526 BFGS: 14 20:58:03 -314.644978 0.5686 BFGS: 15 20:58:03 -314.679769 0.5801 BFGS: 16 20:58:03 -314.714963 0.5880 BFGS: 17 20:58:03 -314.750423 0.5929 BFGS: 18 20:58:03 -314.786025 0.5953 BFGS: 19 20:58:03 -314.821642 0.5951 BFGS: 20 20:58:03 -314.857126 0.5921 BFGS: 21 20:58:03 -314.892290 0.5856 BFGS: 22 20:58:03 -314.926883 0.5745 BFGS: 23 20:58:03 -314.960559 0.5570 BFGS: 24 20:58:03 -314.992858 0.5309 BFGS: 25 20:58:03 -315.023169 0.4928 BFGS: 26 20:58:03 -315.050700 0.4390 BFGS: 27 20:58:04 -315.074443 0.3646 BFGS: 28 20:58:04 -315.093126 0.2640 BFGS: 29 20:58:04 -315.105172 0.1300 BFGS: 30 20:58:04 -315.108863 0.0235 BFGS: 31 20:58:04 -315.108856 0.0137 BFGS: 32 20:58:04 -315.108847 0.0084 BFGS: 33 20:58:04 -315.108800 0.0008 BFGS: 34 20:58:04 -315.108775 0.0004 BFGS: 35 20:58:04 -315.108769 0.0001 BFGS: 36 20:58:04 -315.108769 0.0000 BFGS: 37 20:58:04 -315.108769 0.0000 BFGS: 38 20:58:04 -315.108769 0.0000 Minimization converged after 38 steps. Maximum force component: 7.509371907528546e-10 eV/Angstrom Maximum stress component: 5.186971128303301e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 6.24535728e-55 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.24535728e-55 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.84584412e-01 0.00000000e+00 2.50000000e-01] [3.15415588e-01 0.00000000e+00 7.50000000e-01] [8.15415588e-01 5.00000000e-01 2.50000000e-01] [6.84584412e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.84584412e-01 3.91955691e-37] [7.50000000e-01 3.15415588e-01 0.00000000e+00] [2.50000000e-01 8.15415588e-01 5.00000000e-01] [7.50000000e-01 6.84584412e-01 5.00000000e-01] [1.77235270e-34 2.50000000e-01 1.84584412e-01] [6.68962463e-34 7.50000000e-01 3.15415588e-01] [5.00000000e-01 2.50000000e-01 8.15415588e-01] [5.00000000e-01 7.50000000e-01 6.84584412e-01] [8.15415588e-01 2.35304665e-35 7.50000000e-01] [6.84584412e-01 2.22756562e-35 2.50000000e-01] [1.84584412e-01 5.00000000e-01 7.50000000e-01] [3.15415588e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.15415588e-01 7.74112031e-37] [2.50000000e-01 6.84584412e-01 0.00000000e+00] [7.50000000e-01 1.84584412e-01 5.00000000e-01] [2.50000000e-01 3.15415588e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.15415588e-01] [0.00000000e+00 2.50000000e-01 6.84584412e-01] [5.00000000e-01 7.50000000e-01 1.84584412e-01] [5.00000000e-01 2.50000000e-01 3.15415588e-01] [1.10251222e-01 1.10251222e-01 1.10251222e-01] [3.89748778e-01 8.89748778e-01 6.10251222e-01] [8.89748778e-01 6.10251222e-01 3.89748778e-01] [6.10251222e-01 3.89748778e-01 8.89748778e-01] [6.10251222e-01 6.10251222e-01 6.10251222e-01] [8.89748778e-01 3.89748778e-01 1.10251222e-01] [3.89748778e-01 1.10251222e-01 8.89748778e-01] [1.10251222e-01 8.89748778e-01 3.89748778e-01] [8.89748778e-01 8.89748778e-01 8.89748778e-01] [6.10251222e-01 1.10251222e-01 3.89748778e-01] [1.10251222e-01 3.89748778e-01 6.10251222e-01] [3.89748778e-01 6.10251222e-01 1.10251222e-01] [3.89748778e-01 3.89748778e-01 3.89748778e-01] [1.10251222e-01 6.10251222e-01 8.89748778e-01] [6.10251222e-01 8.89748778e-01 1.10251222e-01] [8.89748778e-01 1.10251222e-01 6.10251222e-01]] cellpar = Cell([[8.358598774649654, -6.396191669391416e-38, 0.0], [9.723892542516116e-37, 8.358598774649654, 0.0], [0.0, 0.0, 8.358598774649654]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.50937191e-10 -1.92318344e-30 -6.04429081e-30] [-7.50937191e-10 -3.43425614e-30 6.18166106e-30] [-7.50937191e-10 1.64844295e-30 -6.59377180e-30] [ 7.50937191e-10 4.12110737e-31 2.74740491e-30] [-2.19792393e-30 7.50937191e-10 2.74740491e-30] [ 2.33529418e-30 -7.50937191e-10 -3.91505200e-30] [ 2.19792393e-30 -7.50937191e-10 1.64844295e-30] [-5.35743958e-30 7.50937191e-10 -1.37370246e-30] [ 5.49480983e-31 2.61003467e-30 7.50937191e-10] [-3.84636688e-30 6.59377180e-30 -7.50937191e-10] [ 1.64844295e-30 1.64844295e-30 -7.50937191e-10] [ 5.49480983e-31 -6.04429081e-30 7.50937191e-10] [-7.50937191e-10 -2.74740491e-31 3.02214541e-30] [ 7.50937191e-10 3.29688590e-30 5.49480983e-30] [ 7.50937191e-10 1.06461940e-30 6.07863337e-30] [-7.50937191e-10 1.64844295e-30 4.94532885e-30] [-6.59377180e-30 -7.50937191e-10 2.33529418e-30] [ 4.39584786e-30 7.50937191e-10 -1.64844295e-30] [-2.47266442e-30 7.50937191e-10 1.09896197e-30] [-3.29688590e-30 -7.50937191e-10 -5.49480983e-30] [-7.67079867e-67 -6.59377180e-30 -7.50937191e-10] [-1.64844295e-30 4.67058836e-30 7.50937191e-10] [-2.74740491e-30 -1.64844295e-30 7.50937191e-10] [-2.95346028e-30 -2.54134955e-30 -7.50937191e-10] [ 7.47602472e-10 7.47602472e-10 7.47602472e-10] [-7.47602472e-10 -7.47602472e-10 7.47602472e-10] [-7.47602472e-10 7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 -7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 7.47602472e-10 7.47602472e-10] [-7.47602472e-10 -7.47602472e-10 7.47602472e-10] [-7.47602472e-10 7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 -7.47602472e-10 -7.47602472e-10] [-7.47602472e-10 -7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 -7.47602472e-10 7.47602472e-10] [-7.47602472e-10 7.47602472e-10 7.47602472e-10] [-7.47602472e-10 -7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 7.47602472e-10 -7.47602472e-10] [ 7.47602472e-10 -7.47602472e-10 7.47602472e-10] [-7.47602472e-10 7.47602472e-10 7.47602472e-10]] stress = [5.18697113e-11 5.18697113e-11 5.18697113e-11 0.00000000e+00 0.00000000e+00 3.36198765e-63] energy per atom = -6.468759399740869 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0