element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 15:08:22 -78.627692 0.561089 BFGS: 1 15:08:22 -78.642169 0.515307 BFGS: 2 15:08:22 -78.700905 0.260555 BFGS: 3 15:08:22 -78.713320 0.203635 BFGS: 4 15:08:22 -78.720085 0.181411 BFGS: 5 15:08:22 -78.747428 0.209242 BFGS: 6 15:08:22 -78.759736 0.150386 BFGS: 7 15:08:22 -78.764685 0.149061 BFGS: 8 15:08:22 -78.768329 0.151630 BFGS: 9 15:08:22 -78.785238 0.180461 BFGS: 10 15:08:22 -78.802936 0.200350 BFGS: 11 15:08:22 -78.815739 0.196221 BFGS: 12 15:08:22 -78.827024 0.177518 BFGS: 13 15:08:22 -78.837046 0.168941 BFGS: 14 15:08:22 -78.845872 0.167236 BFGS: 15 15:08:22 -78.853646 0.164776 BFGS: 16 15:08:22 -78.860558 0.160020 BFGS: 17 15:08:22 -78.866794 0.149706 BFGS: 18 15:08:22 -78.872470 0.127898 BFGS: 19 15:08:22 -78.876869 0.086109 BFGS: 20 15:08:22 -78.878676 0.050570 BFGS: 21 15:08:22 -78.880596 0.074411 BFGS: 22 15:08:22 -78.881034 0.029943 BFGS: 23 15:08:22 -78.881422 0.018480 BFGS: 24 15:08:22 -78.881700 0.021595 BFGS: 25 15:08:22 -78.881788 0.018276 BFGS: 26 15:08:22 -78.882010 0.018241 BFGS: 27 15:08:22 -78.882072 0.011037 BFGS: 28 15:08:22 -78.882099 0.007690 BFGS: 29 15:08:22 -78.882105 0.008320 BFGS: 30 15:08:22 -78.882112 0.008956 BFGS: 31 15:08:22 -78.882124 0.009483 BFGS: 32 15:08:22 -78.882144 0.009833 BFGS: 33 15:08:22 -78.882167 0.012759 BFGS: 34 15:08:22 -78.882177 0.010231 BFGS: 35 15:08:22 -78.882173 0.003901 BFGS: 36 15:08:22 -78.882172 0.000520 BFGS: 37 15:08:22 -78.882173 0.000033 BFGS: 38 15:08:22 -78.882173 0.000003 BFGS: 39 15:08:22 -78.882173 0.000000 BFGS: 40 15:08:23 -78.882173 0.000000 BFGS: 41 15:08:23 -78.882173 0.000000 Minimization converged after 41 steps. Maximum force component: 7.01624120398217e-09 eV/Angstrom Maximum stress component: 2.9266219688101803e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.32988748e-01 1.30864099e-01 1.95691888e-01] [7.67011252e-01 8.69135901e-01 6.95691888e-01] [3.69135901e-01 7.32988748e-01 4.45691888e-01] [6.30864099e-01 2.67011252e-01 9.45691888e-01] [2.67011252e-01 6.30864099e-01 5.43081124e-02] [7.32988748e-01 3.69135901e-01 5.54308112e-01] [1.30864099e-01 2.32988748e-01 8.04308112e-01] [8.69135901e-01 7.67011252e-01 3.04308112e-01] [3.12471118e-01 3.12471118e-01 2.10052937e-32] [6.87528882e-01 6.87528882e-01 5.00000000e-01] [1.87528882e-01 8.12471118e-01 2.50000000e-01] [8.12471118e-01 1.87528882e-01 7.50000000e-01]] cellpar = Cell([[4.875106255294461, 1.6719291209648515e-36, -8.293427324116627e-38], [-4.0140288469464025e-36, 4.875106255294461, -2.1799265434267603e-17], [5.408629855107114e-37, -3.079853297230253e-17, 6.56484912241687]]) forces = [[-8.86190751e-10 7.01624120e-09 -4.34246020e-09] [ 8.86190751e-10 -7.01624120e-09 -4.34246020e-09] [-7.01624120e-09 -8.86190751e-10 -4.34246020e-09] [ 7.01624120e-09 8.86190751e-10 -4.34246020e-09] [ 8.86190751e-10 7.01624120e-09 4.34246020e-09] [-8.86190751e-10 -7.01624120e-09 4.34246020e-09] [ 7.01624120e-09 -8.86190751e-10 4.34246020e-09] [-7.01624120e-09 8.86190751e-10 4.34246020e-09] [-4.00148794e-09 -4.00148794e-09 1.78980191e-26] [ 4.00148794e-09 4.00148794e-09 -1.78928403e-26] [ 4.00148794e-09 -4.00148794e-09 1.78954297e-26] [-4.00148794e-09 4.00148794e-09 -1.78928403e-26]] stress = [-2.92662197e-10 -2.92662197e-10 6.81361932e-11 -1.17346275e-26 3.42911615e-47 -2.22861895e-62] energy per atom = -6.477507836033349 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 15:08:24 -78.376902 0.394250 BFGS: 1 15:08:24 -78.382176 0.391799 BFGS: 2 15:08:24 -78.400095 0.303771 BFGS: 3 15:08:24 -78.423892 0.239684 BFGS: 4 15:08:24 -78.444407 0.241870 BFGS: 5 15:08:24 -78.461420 0.280716 BFGS: 6 15:08:24 -78.481270 0.298545 BFGS: 7 15:08:24 -78.503170 0.330252 BFGS: 8 15:08:24 -78.524935 0.363720 BFGS: 9 15:08:24 -78.547191 0.393144 BFGS: 10 15:08:24 -78.571254 0.430353 BFGS: 11 15:08:24 -78.595457 0.443745 BFGS: 12 15:08:24 -78.621226 0.452480 BFGS: 13 15:08:24 -78.648144 0.452230 BFGS: 14 15:08:24 -78.675785 0.442752 BFGS: 15 15:08:24 -78.703596 0.424180 BFGS: 16 15:08:24 -78.730938 0.396719 BFGS: 17 15:08:24 -78.757143 0.360579 BFGS: 18 15:08:24 -78.781540 0.331237 BFGS: 19 15:08:24 -78.803478 0.292235 BFGS: 20 15:08:24 -78.822329 0.239859 BFGS: 21 15:08:24 -78.837492 0.231751 BFGS: 22 15:08:24 -78.848424 0.209781 BFGS: 23 15:08:24 -78.854692 0.160609 BFGS: 24 15:08:24 -78.860616 0.157653 BFGS: 25 15:08:24 -78.870440 0.159354 BFGS: 26 15:08:24 -78.874146 0.109548 BFGS: 27 15:08:24 -78.876431 0.063125 BFGS: 28 15:08:25 -78.878163 0.031222 BFGS: 29 15:08:25 -78.879367 0.029491 BFGS: 30 15:08:25 -78.879656 0.022126 BFGS: 31 15:08:25 -78.879755 0.077435 BFGS: 32 15:08:25 -78.875931 0.141392 BFGS: 33 15:08:25 -78.880028 0.051873 BFGS: 34 15:08:25 -78.880208 0.055558 BFGS: 35 15:08:25 -78.880559 0.076984 BFGS: 36 15:08:25 -78.880578 0.073900 BFGS: 37 15:08:25 -78.880586 0.067429 BFGS: 38 15:08:25 -78.880590 0.066440 BFGS: 39 15:08:25 -78.880651 0.057726 BFGS: 40 15:08:25 -78.880767 0.047392 BFGS: 41 15:08:25 -78.881070 0.030082 BFGS: 42 15:08:25 -78.881532 0.035872 BFGS: 43 15:08:25 -78.881965 0.024608 BFGS: 44 15:08:25 -78.882145 0.007741 BFGS: 45 15:08:26 -78.882183 0.004053 BFGS: 46 15:08:26 -78.882187 0.004094 BFGS: 47 15:08:26 -78.882189 0.004083 BFGS: 48 15:08:26 -78.882192 0.003931 BFGS: 49 15:08:26 -78.882194 0.004783 BFGS: 50 15:08:26 -78.882193 0.005675 BFGS: 51 15:08:26 -78.882184 0.004316 BFGS: 52 15:08:26 -78.882174 0.001576 BFGS: 53 15:08:26 -78.882173 0.000190 BFGS: 54 15:08:26 -78.882173 0.000015 BFGS: 55 15:08:26 -78.882173 0.000002 BFGS: 56 15:08:26 -78.882173 0.000000 BFGS: 57 15:08:26 -78.882173 0.000000 Minimization converged after 57 steps. Maximum force component: 4.246512022178155e-10 eV/Angstrom Maximum stress component: 1.7229830369312495e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23298875 0.1308641 0.19569189] [0.76701125 0.8691359 0.69569189] [0.3691359 0.73298875 0.44569189] [0.6308641 0.26701125 0.94569189] [0.26701125 0.6308641 0.05430811] [0.73298875 0.3691359 0.55430811] [0.1308641 0.23298875 0.80430811] [0.8691359 0.76701125 0.30430811] [0.31247112 0.31247112 0. ] [0.68752888 0.68752888 0.5 ] [0.18752888 0.81247112 0.25 ] [0.81247112 0.18752888 0.75 ]] cellpar = Cell([[4.875106255452142, 8.375322357614283e-37, -3.1461833228504094e-38], [-1.7235905767380868e-36, 4.875106255452143, -7.159781636641209e-18], [-1.8758788935704607e-37, -1.0270580693816318e-17, 6.564849122392119]]) forces = [[-4.24651202e-10 -2.76595838e-10 2.99057218e-10] [ 4.24651202e-10 2.76595838e-10 2.99057218e-10] [ 2.76595838e-10 -4.24651202e-10 2.99057218e-10] [-2.76595838e-10 4.24651202e-10 2.99057218e-10] [ 4.24651202e-10 -2.76595838e-10 -2.99057218e-10] [-4.24651202e-10 2.76595838e-10 -2.99057218e-10] [-2.76595838e-10 -4.24651202e-10 -2.99057218e-10] [ 2.76595838e-10 4.24651202e-10 -2.99057218e-10] [-3.22253785e-11 -3.22253785e-11 4.73275167e-29] [ 3.22253785e-11 3.22253785e-11 -4.21487639e-29] [ 3.22253785e-11 -3.22253785e-11 4.73275167e-29] [-3.22253785e-11 3.22253785e-11 -4.21487639e-29]] stress = [-1.72298304e-11 -1.72298304e-11 2.50616344e-12 -5.45717144e-28 -4.92971252e-32 -3.79400899e-48] energy per atom = -6.477507836030931 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0