element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:39:23 -70.090958 0.9129 BFGS: 1 17:39:23 -70.145025 0.8619 BFGS: 2 17:39:23 -70.283992 0.6893 BFGS: 3 17:39:23 -70.379840 0.8485 BFGS: 4 17:39:23 -70.479594 0.7767 BFGS: 5 17:39:23 -70.574819 0.7286 BFGS: 6 17:39:23 -70.671708 0.6936 BFGS: 7 17:39:23 -70.770528 0.6645 BFGS: 8 17:39:23 -70.871670 0.6460 BFGS: 9 17:39:23 -70.974871 0.6357 BFGS: 10 17:39:23 -71.079990 0.6325 BFGS: 11 17:39:23 -71.186682 0.6354 BFGS: 12 17:39:23 -71.295952 0.6439 BFGS: 13 17:39:23 -71.408665 0.6574 BFGS: 14 17:39:23 -71.525421 0.6748 BFGS: 15 17:39:23 -71.646512 0.6952 BFGS: 16 17:39:23 -71.771885 0.7171 BFGS: 17 17:39:23 -71.901117 0.7387 BFGS: 18 17:39:23 -72.033396 0.7579 BFGS: 19 17:39:23 -72.167475 0.7718 BFGS: 20 17:39:23 -72.301529 0.7759 BFGS: 21 17:39:23 -72.433489 0.7623 BFGS: 22 17:39:23 -72.559863 0.7154 BFGS: 23 17:39:23 -72.673884 0.6016 BFGS: 24 17:39:24 -72.761666 0.3980 BFGS: 25 17:39:24 -72.794497 0.3262 BFGS: 26 17:39:24 -72.804312 0.3072 BFGS: 27 17:39:24 -72.826999 0.1935 BFGS: 28 17:39:24 -72.840308 0.0869 BFGS: 29 17:39:24 -72.841519 0.0362 BFGS: 30 17:39:24 -72.841679 0.0028 BFGS: 31 17:39:24 -72.841682 0.0003 BFGS: 32 17:39:24 -72.841682 0.0000 BFGS: 33 17:39:24 -72.841682 0.0000 BFGS: 34 17:39:24 -72.841682 0.0000 Minimization converged after 34 steps. Maximum force component: 5.172446596038213e-10 eV/Angstrom Maximum stress component: 2.599549792060779e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.1020783 0.1020783 0.1020783] [0.3979217 0.8979217 0.6020783] [0.8979217 0.6020783 0.3979217] [0.6020783 0.3979217 0.8979217] [0.6020783 0.6020783 0.6020783] [0.8979217 0.3979217 0.1020783] [0.3979217 0.1020783 0.8979217] [0.1020783 0.8979217 0.3979217] [0.8979217 0.8979217 0.8979217] [0.6020783 0.1020783 0.3979217] [0.1020783 0.3979217 0.6020783] [0.3979217 0.6020783 0.1020783] [0.3979217 0.3979217 0.3979217] [0.1020783 0.6020783 0.8979217] [0.6020783 0.8979217 0.1020783] [0.8979217 0.1020783 0.6020783]] cellpar = Cell([[6.160104624153892, -1.4647808650402562e-36, 0.0], [3.17764243369141e-37, 6.160104624153892, 0.0], [0.0, 0.0, 6.160104624153892]]) forces = [[ 5.1724466e-10 5.1724466e-10 5.1724466e-10] [-5.1724466e-10 -5.1724466e-10 5.1724466e-10] [-5.1724466e-10 5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 -5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 5.1724466e-10 5.1724466e-10] [-5.1724466e-10 -5.1724466e-10 5.1724466e-10] [-5.1724466e-10 5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 -5.1724466e-10 -5.1724466e-10] [-5.1724466e-10 -5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 -5.1724466e-10 5.1724466e-10] [-5.1724466e-10 5.1724466e-10 5.1724466e-10] [-5.1724466e-10 -5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 5.1724466e-10 -5.1724466e-10] [ 5.1724466e-10 -5.1724466e-10 5.1724466e-10] [-5.1724466e-10 5.1724466e-10 5.1724466e-10]] stress = [2.59954979e-11 2.59954979e-11 2.59954979e-11 0.00000000e+00 0.00000000e+00 4.10388640e-65] energy per atom = -4.4818703961829955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0