element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_181_fhij_k Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.80320827] [0.8165556 0. 0.5 ] [0.81232594 0.62465188 0. ] [0.60639 0.21278 0.5 ] [0.59502244 0.77236726 0.45096384]] spacegroup = 181 cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]] ========================================= Step Time Energy fmax BFGS: 0 16:33:39 -223.933189 3.144400 BFGS: 1 16:33:39 -225.613997 2.412493 BFGS: 2 16:33:39 -225.013812 5.784542 BFGS: 3 16:33:39 -226.320109 1.335189 BFGS: 4 16:33:40 -226.653754 1.074747 BFGS: 5 16:33:40 -227.117553 0.499562 BFGS: 6 16:33:40 -227.314528 0.814908 BFGS: 7 16:33:40 -227.385381 0.585473 BFGS: 8 16:33:40 -227.509602 0.458962 BFGS: 9 16:33:40 -227.627915 0.924174 BFGS: 10 16:33:40 -227.650121 1.625333 BFGS: 11 16:33:40 -227.777258 0.750397 BFGS: 12 16:33:40 -227.850270 0.333994 BFGS: 13 16:33:41 -227.861594 0.396506 BFGS: 14 16:33:41 -227.890551 0.599958 BFGS: 15 16:33:42 -227.961050 1.101075 BFGS: 16 16:33:43 -228.025906 0.781339 BFGS: 17 16:33:43 -228.073456 0.828562 BFGS: 18 16:33:44 -228.215718 0.718136 BFGS: 19 16:33:44 -228.347983 0.818070 BFGS: 20 16:33:44 -228.430876 0.391781 BFGS: 21 16:33:45 -228.461332 0.165003 BFGS: 22 16:33:45 -228.465648 0.098766 BFGS: 23 16:33:46 -228.467500 0.081049 BFGS: 24 16:33:46 -228.472118 0.086134 BFGS: 25 16:33:46 -228.472735 0.054350 BFGS: 26 16:33:47 -228.473146 0.033252 BFGS: 27 16:33:47 -228.473416 0.037269 BFGS: 28 16:33:47 -228.473821 0.048338 BFGS: 29 16:33:47 -228.474078 0.049455 BFGS: 30 16:33:48 -228.474260 0.047325 BFGS: 31 16:33:48 -228.474449 0.043949 BFGS: 32 16:33:48 -228.474814 0.057441 BFGS: 33 16:33:48 -228.475531 0.105241 BFGS: 34 16:33:48 -228.476816 0.149782 BFGS: 35 16:33:48 -228.478221 0.147242 BFGS: 36 16:33:48 -228.479373 0.080968 BFGS: 37 16:33:48 -228.479600 0.022042 BFGS: 38 16:33:48 -228.479613 0.002802 BFGS: 39 16:33:48 -228.479614 0.000718 BFGS: 40 16:33:48 -228.479615 0.000173 BFGS: 41 16:33:48 -228.479615 0.000019 BFGS: 42 16:33:48 -228.479615 0.000004 BFGS: 43 16:33:48 -228.479615 0.000000 BFGS: 44 16:33:49 -228.479615 0.000000 BFGS: 45 16:33:49 -228.479615 0.000000 Minimization converged after 45 steps. Maximum force component: 6.737689005774612e-09 eV/Angstrom Maximum stress component: 3.111275408263715e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 4.38506671e-33 8.08492771e-01] [1.00000000e+00 5.00000000e-01 1.41826104e-01] [5.00000000e-01 5.00000000e-01 4.75159437e-01] [1.00000000e+00 5.00000000e-01 5.24840563e-01] [5.00000000e-01 0.00000000e+00 1.91507229e-01] [5.00000000e-01 5.00000000e-01 8.58173896e-01] [7.88004288e-01 1.37950335e-32 5.00000000e-01] [1.00000000e+00 7.88004288e-01 8.33333333e-01] [2.11995712e-01 2.11995712e-01 1.66666667e-01] [2.11995712e-01 2.57951107e-33 5.00000000e-01] [1.00000000e+00 2.11995712e-01 8.33333333e-01] [7.88004288e-01 7.88004288e-01 1.66666667e-01] [7.97984240e-01 5.95968481e-01 2.44912980e-32] [4.04031519e-01 2.02015760e-01 3.33333333e-01] [7.97984240e-01 2.02015760e-01 6.66666667e-01] [2.02015760e-01 4.04031519e-01 0.00000000e+00] [5.95968481e-01 7.97984240e-01 3.33333333e-01] [2.02015760e-01 7.97984240e-01 6.66666667e-01] [6.36523238e-01 2.73046477e-01 5.00000000e-01] [7.26953523e-01 3.63476762e-01 8.33333333e-01] [6.36523238e-01 3.63476762e-01 1.66666667e-01] [3.63476762e-01 7.26953523e-01 5.00000000e-01] [2.73046477e-01 6.36523238e-01 8.33333333e-01] [3.63476762e-01 6.36523238e-01 1.66666667e-01] [5.87348009e-01 7.60801125e-01 4.49627789e-01] [2.39198875e-01 8.26546884e-01 7.82961123e-01] [1.73453116e-01 4.12651991e-01 1.16294456e-01] [4.12651991e-01 2.39198875e-01 4.49627789e-01] [7.60801125e-01 1.73453116e-01 7.82961123e-01] [8.26546884e-01 5.87348009e-01 1.16294456e-01] [7.60801125e-01 5.87348009e-01 8.83705544e-01] [8.26546884e-01 2.39198875e-01 5.50372211e-01] [4.12651991e-01 1.73453116e-01 2.17038877e-01] [2.39198875e-01 4.12651991e-01 8.83705544e-01] [1.73453116e-01 7.60801125e-01 5.50372211e-01] [5.87348009e-01 8.26546884e-01 2.17038877e-01]] cellpar = Cell([[6.900325720846101, 3.032169810372024e-18, -1.1361155985675488e-36], [-3.4501628604230503, 5.975857368639891, 4.152717154611615e-37], [2.025311771920017e-36, -1.4701393176630265e-35, 13.770193081109236]]) forces = [[ 3.62893146e-30 3.64902294e-45 -3.41639675e-09] [-4.63539292e-30 1.35039903e-30 -3.41639675e-09] [ 4.53616433e-31 7.85686709e-31 -3.41639675e-09] [ 1.36084930e-30 -2.35706013e-30 3.41639675e-09] [-5.44339719e-30 3.14274684e-30 3.41639675e-09] [ 4.53616433e-31 -7.85686709e-31 3.41639675e-09] [ 1.70039703e-09 7.50338277e-28 5.79347572e-29] [-8.50198514e-10 1.47258702e-09 5.79347572e-29] [-8.50198514e-10 -1.47258702e-09 1.77632310e-46] [-1.70039703e-09 -7.49356169e-28 -1.73804272e-28] [ 8.50198514e-10 -1.47258702e-09 8.69021358e-29] [ 8.50198514e-10 1.47258702e-09 -1.15869514e-28] [-1.54713065e-26 -9.71766291e-10 2.48453664e-47] [ 8.41574295e-10 4.85883146e-10 -1.50985082e-46] [-8.41574295e-10 4.85883146e-10 1.15869514e-28] [-8.79262701e-26 9.71766291e-10 -1.15869514e-28] [-8.41574295e-10 -4.85883146e-10 5.79347572e-29] [ 8.41574295e-10 -4.85883146e-10 1.15869514e-28] [-2.08090730e-25 -2.04906778e-09 5.23889750e-47] [ 1.77454476e-09 1.02453389e-09 2.89673786e-29] [-1.77454476e-09 1.02453389e-09 2.65978384e-46] [ 1.29557641e-27 2.04906778e-09 -5.23889750e-47] [-1.77454476e-09 -1.02453389e-09 5.79347572e-29] [ 1.77454476e-09 -1.02453389e-09 -2.65978384e-46] [ 6.66327688e-09 -1.93424391e-09 -8.15644189e-10] [-1.65653408e-09 6.73768901e-09 -8.15644189e-10] [-5.00674280e-09 -4.80344510e-09 -8.15644189e-10] [-6.66327688e-09 1.93424391e-09 -8.15644189e-10] [ 1.65653408e-09 -6.73768901e-09 -8.15644189e-10] [ 5.00674280e-09 4.80344510e-09 -8.15644189e-10] [-5.00674280e-09 4.80344510e-09 8.15644189e-10] [ 6.66327688e-09 1.93424391e-09 8.15644189e-10] [-1.65653408e-09 -6.73768901e-09 8.15644189e-10] [ 5.00674280e-09 -4.80344510e-09 8.15644189e-10] [-6.66327688e-09 -1.93424391e-09 8.15644189e-10] [ 1.65653408e-09 6.73768901e-09 8.15644189e-10]] stress = [-3.11127541e-10 -3.11127541e-10 -1.81018127e-10 -1.91730046e-32 -1.10695394e-32 1.46067728e-26] energy per atom = -6.250649355249133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0