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 13:25:06 -75.025793 9.0768 BFGS: 1 13:25:06 -77.141423 8.0106 BFGS: 2 13:25:06 -79.174574 7.0278 BFGS: 3 13:25:06 -81.089319 6.1537 BFGS: 4 13:25:07 -82.910189 5.3949 BFGS: 5 13:25:07 -84.460536 4.9050 BFGS: 6 13:25:07 -85.892013 4.9072 BFGS: 7 13:25:07 -87.473596 6.7899 BFGS: 8 13:25:07 -88.962971 7.4673 BFGS: 9 13:25:07 -89.384651 7.9031 BFGS: 10 13:25:07 -89.627841 4.5196 BFGS: 11 13:25:07 -89.924600 3.5999 BFGS: 12 13:25:07 -90.166549 2.8125 BFGS: 13 13:25:07 -90.365848 2.1695 BFGS: 14 13:25:07 -90.529803 1.6523 BFGS: 15 13:25:07 -90.663306 1.2359 BFGS: 16 13:25:07 -90.769989 0.8996 BFGS: 17 13:25:07 -90.852804 0.6285 BFGS: 18 13:25:07 -90.914362 0.4879 BFGS: 19 13:25:07 -90.957237 0.5428 BFGS: 20 13:25:07 -90.984424 0.6027 BFGS: 21 13:25:07 -91.000533 0.6541 BFGS: 22 13:25:07 -91.012319 0.6593 BFGS: 23 13:25:07 -91.035307 0.6455 BFGS: 24 13:25:07 -91.060331 0.6215 BFGS: 25 13:25:07 -91.084444 0.5853 BFGS: 26 13:25:07 -91.107850 0.5357 BFGS: 27 13:25:07 -91.130051 0.4741 BFGS: 28 13:25:07 -91.150365 0.4031 BFGS: 29 13:25:07 -91.168100 0.3255 BFGS: 30 13:25:07 -91.182627 0.2435 BFGS: 31 13:25:08 -91.193381 0.1953 BFGS: 32 13:25:08 -91.199769 0.1343 BFGS: 33 13:25:08 -91.201206 0.1237 BFGS: 34 13:25:08 -91.201666 0.1290 BFGS: 35 13:25:08 -91.201916 0.1021 BFGS: 36 13:25:08 -91.201922 0.0657 BFGS: 37 13:25:08 -91.201907 0.0240 BFGS: 38 13:25:08 -91.201906 0.0037 BFGS: 39 13:25:08 -91.201913 0.0014 BFGS: 40 13:25:08 -91.201916 0.0004 BFGS: 41 13:25:08 -91.201916 0.0000 BFGS: 42 13:25:08 -91.201916 0.0000 BFGS: 43 13:25:08 -91.201916 0.0000 BFGS: 44 13:25:08 -91.201916 0.0000 Minimization converged after 44 steps. Maximum force component: 9.154113955244594e-09 eV/Angstrom Maximum stress component: 4.18811497465075e-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 = [[3.13932892e-35 1.26178276e-32 6.40662624e-01] [0.00000000e+00 3.15445689e-33 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 0.00000000e+00] [5.00000000e-01 1.71003451e-52 9.26330033e-49] [5.00000000e-01 8.67475645e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [9.58957515e-34 2.83901120e-32 8.25038261e-01] [0.00000000e+00 3.54876400e-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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.907471893271522, 4.798083044039594e-36, -1.6224348609553745e-31], [8.592519931634349e-36, 3.9074718932715204, 1.795439021770648e-17], [-1.9679180780739445e-32, 5.0346045068820205e-17, 11.818297870355755]]) forces = [[-1.52429280e-41 3.89965999e-26 9.15411396e-09] [ 1.52429280e-41 -3.89967926e-26 -9.15411396e-09] [-1.52429280e-41 3.89965999e-26 9.15411396e-09] [ 1.52429280e-41 -3.89965999e-26 -9.15411396e-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] [-1.19297756e-41 3.05202956e-26 7.16440604e-09] [-9.63266192e-32 -3.05203558e-26 -7.16440604e-09] [ 5.11735164e-32 3.05204762e-26 7.16440604e-09] [-9.63266192e-32 -3.05203317e-26 -7.16440604e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.18811497e-10 -4.18811497e-10 2.06457007e-10 -9.98880197e-26 6.83297183e-32 -2.27583680e-47] energy per atom = -6.410667833664158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0