element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] 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 = [[0.33333333 0.66666667 0.25 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 16:26:02 -78.225786 0.496738 BFGS: 1 16:26:02 -78.235739 0.437982 BFGS: 2 16:26:02 -78.272647 0.170252 BFGS: 3 16:26:02 -78.279394 0.212838 BFGS: 4 16:26:02 -78.294604 0.272843 BFGS: 5 16:26:02 -78.316093 0.309957 BFGS: 6 16:26:02 -78.339006 0.322364 BFGS: 7 16:26:02 -78.362039 0.317274 BFGS: 8 16:26:02 -78.384187 0.302685 BFGS: 9 16:26:02 -78.404534 0.335244 BFGS: 10 16:26:02 -78.421842 0.347871 BFGS: 11 16:26:02 -78.433051 0.292285 BFGS: 12 16:26:02 -78.435129 0.214683 BFGS: 13 16:26:02 -78.437630 0.143783 BFGS: 14 16:26:02 -78.438448 0.123153 BFGS: 15 16:26:02 -78.440044 0.111361 BFGS: 16 16:26:02 -78.443573 0.126238 BFGS: 17 16:26:02 -78.448982 0.120767 BFGS: 18 16:26:02 -78.455969 0.098617 BFGS: 19 16:26:02 -78.459998 0.034306 BFGS: 20 16:26:02 -78.460719 0.010588 BFGS: 21 16:26:02 -78.460804 0.000967 BFGS: 22 16:26:02 -78.460795 0.000201 BFGS: 23 16:26:02 -78.460794 0.000040 BFGS: 24 16:26:02 -78.460794 0.000005 BFGS: 25 16:26:02 -78.460794 0.000000 BFGS: 26 16:26:02 -78.460794 0.000000 Minimization converged after 26 steps. Maximum force component: 1.5453060721515263e-09 eV/Angstrom Maximum stress component: 8.473725828624158e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [3.83866484e-01 3.33333344e-09 3.27114192e-32] [9.99999997e-01 3.83866491e-01 9.43915820e-33] [6.16133509e-01 6.16133516e-01 3.76010987e-32] [6.16133509e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 6.16133516e-01 5.00000000e-01] [3.83866484e-01 3.83866491e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.38438309e-01] [6.66666663e-01 3.33333337e-01 9.38438309e-01] [6.66666663e-01 3.33333337e-01 5.61561691e-01] [3.33333330e-01 6.66666670e-01 6.15616911e-02]] cellpar = Cell([[4.886779569590598, 1.567497349697095e-17, -2.9399637778484014e-37], [-2.443389784795299, 4.232075249960237, 1.0836954883415344e-36], [-6.0082143924250325e-37, 3.3255678243233883e-36, 8.549000756968168]]) forces = [[-6.32258410e-29 6.83353049e-29 8.99196330e-30] [-5.92455681e-67 3.27926306e-66 8.42996559e-30] [ 1.54530607e-09 4.95537677e-27 3.37198624e-30] [-7.72653036e-10 1.33827432e-09 1.12399541e-30] [-7.72653036e-10 -1.33827432e-09 1.12399541e-30] [-1.54530607e-09 -4.95565498e-27 -5.61997706e-31] [ 7.72653036e-10 -1.33827432e-09 -9.24222790e-31] [ 7.72653036e-10 1.33827432e-09 2.49720048e-46] [ 4.24048829e-29 -1.11283957e-29 1.53890069e-09] [-3.08399148e-29 1.78054331e-29 1.53890069e-09] [-2.05599432e-29 -6.64582205e-46 -1.53890069e-09] [ 4.71699438e-46 -1.78054331e-29 -1.53890069e-09]] stress = [ 8.47372583e-11 8.47372583e-11 1.74347814e-12 -2.33444965e-47 9.52577586e-48 -3.17033065e-26] energy per atom = -6.442392898013453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0