element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_tI14_139_e_ce_a Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6069', '3.2521556', '0.64641219', '0.8446022'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.64641219] [0. 0.5 0. ] [0. 0. 0.8446022 ] [0. 0. 0. ]] spacegroup = 139 cell = [[3.6069, 0, 0], [0, 3.6069, 0], [0, 0, 11.7302]] ========================================= Step Time Energy fmax BFGS: 0 15:37:36 -75.025793 9.076783 BFGS: 1 15:37:36 -77.141423 8.010632 BFGS: 2 15:37:36 -79.174574 7.027772 BFGS: 3 15:37:36 -81.089319 6.153651 BFGS: 4 15:37:37 -82.910189 5.394936 BFGS: 5 15:37:37 -84.460536 4.904967 BFGS: 6 15:37:37 -85.892013 4.907187 BFGS: 7 15:37:37 -87.473596 6.789884 BFGS: 8 15:37:37 -88.962971 7.467340 BFGS: 9 15:37:37 -89.384651 7.903138 BFGS: 10 15:37:37 -89.627841 4.519629 BFGS: 11 15:37:37 -89.924600 3.599891 BFGS: 12 15:37:37 -90.166549 2.812507 BFGS: 13 15:37:37 -90.365848 2.169546 BFGS: 14 15:37:37 -90.529803 1.652343 BFGS: 15 15:37:37 -90.663306 1.235901 BFGS: 16 15:37:37 -90.769989 0.899643 BFGS: 17 15:37:37 -90.852804 0.628473 BFGS: 18 15:37:37 -90.914362 0.487856 BFGS: 19 15:37:37 -90.957237 0.542773 BFGS: 20 15:37:37 -90.984424 0.602693 BFGS: 21 15:37:37 -91.000533 0.654085 BFGS: 22 15:37:38 -91.012319 0.659308 BFGS: 23 15:37:38 -91.035307 0.645502 BFGS: 24 15:37:38 -91.060331 0.621508 BFGS: 25 15:37:38 -91.084444 0.585272 BFGS: 26 15:37:38 -91.107850 0.535707 BFGS: 27 15:37:38 -91.130051 0.474114 BFGS: 28 15:37:38 -91.150365 0.403080 BFGS: 29 15:37:38 -91.168100 0.325479 BFGS: 30 15:37:38 -91.182627 0.243495 BFGS: 31 15:37:38 -91.193381 0.195277 BFGS: 32 15:37:39 -91.199769 0.134282 BFGS: 33 15:37:39 -91.201206 0.123687 BFGS: 34 15:37:39 -91.201666 0.129041 BFGS: 35 15:37:39 -91.201916 0.102076 BFGS: 36 15:37:39 -91.201922 0.065661 BFGS: 37 15:37:39 -91.201907 0.023960 BFGS: 38 15:37:39 -91.201906 0.003714 BFGS: 39 15:37:39 -91.201913 0.001416 BFGS: 40 15:37:39 -91.201916 0.000374 BFGS: 41 15:37:39 -91.201916 0.000035 BFGS: 42 15:37:39 -91.201916 0.000002 BFGS: 43 15:37:39 -91.201916 0.000000 BFGS: 44 15:37:39 -91.201916 0.000000 Minimization converged after 44 steps. Maximum force component: 8.744007701125911e-09 eV/Angstrom Maximum stress component: 4.112327607837456e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.00000000e+00 3.15445689e-32 6.40662624e-01] [7.95504047e-34 2.52356551e-32 3.59337376e-01] [5.00000000e-01 5.00000000e-01 1.40662624e-01] [5.00000000e-01 5.00000000e-01 8.59337376e-01] [0.00000000e+00 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [5.00000000e-01 2.20811982e-32 5.00000000e-01] [1.93490405e-48 5.00000000e-01 5.00000000e-01] [2.37972954e-34 4.41623965e-32 8.25038261e-01] [0.00000000e+00 7.88614223e-33 1.74961739e-01] [5.00000000e-01 5.00000000e-01 3.25038261e-01] [5.00000000e-01 5.00000000e-01 6.74961739e-01] [0.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.9074718932780748, -2.9075237359752273e-35, 9.036946257594145e-33], [-9.74332862991108e-36, 3.9074718932780748, -6.184785169857741e-17], [8.771744480768919e-33, -2.0417935388819338e-16, 11.818297870316266]]) forces = [[ 6.48995330e-42 -1.51066242e-25 8.74400770e-09] [-6.48995330e-42 1.51066242e-25 -8.74400770e-09] [ 3.85306477e-31 -1.51066242e-25 8.74400770e-09] [-6.48995330e-42 1.51065856e-25 -8.74400770e-09] [ 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] [ 5.40279366e-42 -1.25760879e-25 7.27926184e-09] [-5.40279366e-42 1.25760879e-25 -7.27926184e-09] [-4.81633096e-32 -1.25760903e-25 7.27926184e-09] [ 6.02041370e-32 1.25760915e-25 -7.27926184e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.11232761e-10 -4.11232761e-10 2.24590338e-10 -1.91472498e-25 -8.54121479e-32 6.70766340e-47] energy per atom = -6.410667833686127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0