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 15:06:13 -223.933189 3.144400 BFGS: 1 15:06:13 -225.613997 2.412493 BFGS: 2 15:06:13 -225.013812 5.784542 BFGS: 3 15:06:14 -226.320109 1.335189 BFGS: 4 15:06:14 -226.653754 1.074747 BFGS: 5 15:06:14 -227.117553 0.499562 BFGS: 6 15:06:14 -227.314528 0.814908 BFGS: 7 15:06:14 -227.385381 0.585473 BFGS: 8 15:06:14 -227.509602 0.458962 BFGS: 9 15:06:14 -227.627915 0.924174 BFGS: 10 15:06:14 -227.650121 1.625333 BFGS: 11 15:06:15 -227.777258 0.750397 BFGS: 12 15:06:15 -227.850270 0.333994 BFGS: 13 15:06:15 -227.861594 0.396506 BFGS: 14 15:06:16 -227.890551 0.599958 BFGS: 15 15:06:16 -227.961050 1.101075 BFGS: 16 15:06:16 -228.025906 0.781339 BFGS: 17 15:06:16 -228.073456 0.828562 BFGS: 18 15:06:17 -228.215718 0.718136 BFGS: 19 15:06:17 -228.347983 0.818070 BFGS: 20 15:06:17 -228.430876 0.391781 BFGS: 21 15:06:18 -228.461332 0.165003 BFGS: 22 15:06:18 -228.465648 0.098766 BFGS: 23 15:06:18 -228.467500 0.081049 BFGS: 24 15:06:19 -228.472118 0.086134 BFGS: 25 15:06:19 -228.472735 0.054350 BFGS: 26 15:06:20 -228.473146 0.033252 BFGS: 27 15:06:20 -228.473416 0.037269 BFGS: 28 15:06:20 -228.473821 0.048338 BFGS: 29 15:06:21 -228.474078 0.049455 BFGS: 30 15:06:21 -228.474260 0.047325 BFGS: 31 15:06:22 -228.474449 0.043949 BFGS: 32 15:06:23 -228.474814 0.057441 BFGS: 33 15:06:23 -228.475531 0.105241 BFGS: 34 15:06:23 -228.476816 0.149782 BFGS: 35 15:06:24 -228.478221 0.147242 BFGS: 36 15:06:24 -228.479373 0.080968 BFGS: 37 15:06:24 -228.479600 0.022042 BFGS: 38 15:06:25 -228.479613 0.002802 BFGS: 39 15:06:25 -228.479614 0.000718 BFGS: 40 15:06:26 -228.479615 0.000173 BFGS: 41 15:06:26 -228.479615 0.000019 BFGS: 42 15:06:27 -228.479615 0.000004 BFGS: 43 15:06:27 -228.479615 0.000000 BFGS: 44 15:06:28 -228.479615 0.000000 BFGS: 45 15:06:28 -228.479615 0.000000 Minimization converged after 45 steps. Maximum force component: 6.76384021934342e-09 eV/Angstrom Maximum stress component: 3.132713539225372e-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 2.96709943e-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 7.22047086e-33 5.00000000e-01] [1.28715434e-16 7.88004288e-01 8.33333333e-01] [2.11995712e-01 2.11995712e-01 1.66666667e-01] [2.11995712e-01 0.00000000e+00 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 0.00000000e+00] [4.04031519e-01 2.02015760e-01 3.33333333e-01] [7.97984240e-01 2.02015760e-01 6.66666667e-01] [2.02015760e-01 4.04031519e-01 3.47297076e-34] [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([[6.900325720845565, -9.49682217080695e-18, 1.3433708057699118e-36], [-3.4501628604227825, 5.975857368639427, -2.5576538717163048e-36], [3.101258296721833e-36, -1.5346463238957198e-35, 13.77019308111236]]) forces = [[ 3.62893146e-30 3.77730154e-45 -3.39380776e-09] [ 5.10318487e-30 -9.82108386e-31 -3.39380776e-09] [-1.81446573e-30 3.78479321e-45 -3.39380776e-09] [-1.81446573e-30 3.14274684e-30 3.39380776e-09] [ 2.72169860e-30 -3.14274684e-30 3.39380776e-09] [-6.80424649e-31 7.85686709e-31 3.39380776e-09] [ 1.71887669e-09 -2.36488036e-27 -4.34510679e-29] [-8.59438346e-10 1.48859088e-09 -6.37113639e-46] [-8.59438346e-10 -1.48859088e-09 3.02478889e-46] [-1.71887669e-09 2.36566605e-27 4.34510679e-29] [ 8.59438346e-10 -1.48859088e-09 6.37113639e-46] [ 8.59438346e-10 1.48859088e-09 -3.02478889e-46] [-4.37322768e-26 -9.74755579e-10 -2.89673786e-29] [ 8.44163094e-10 4.87377789e-10 1.05281123e-47] [-8.44163094e-10 4.87377789e-10 -3.18158997e-46] [ 4.37322768e-26 9.74755579e-10 -2.89673786e-29] [-8.44163094e-10 -4.87377789e-10 -1.05281123e-47] [ 8.44163094e-10 -4.87377789e-10 3.18158997e-46] [ 2.14647479e-25 -2.02346812e-09 -4.34510679e-29] [ 1.75237479e-09 1.01173406e-09 2.18550168e-47] [-1.75237479e-09 1.01173406e-09 -6.60457452e-46] [-3.62782401e-26 2.02346812e-09 -5.79347572e-29] [-1.75237479e-09 -1.01173406e-09 -2.18550168e-47] [ 1.75237479e-09 -1.01173406e-09 1.15869514e-28] [ 6.70231352e-09 -1.91893290e-09 -8.23848615e-10] [-1.68931212e-09 6.76384022e-09 -8.23848615e-10] [-5.01300140e-09 -4.84490732e-09 -8.23848615e-10] [-6.70231352e-09 1.91893290e-09 -8.23848615e-10] [ 1.68931212e-09 -6.76384022e-09 -8.23848615e-10] [ 5.01300140e-09 4.84490732e-09 -8.23848615e-10] [-5.01300140e-09 4.84490732e-09 8.23848615e-10] [ 6.70231352e-09 1.91893290e-09 8.23848615e-10] [-1.68931212e-09 -6.76384022e-09 8.23848615e-10] [ 5.01300140e-09 -4.84490732e-09 8.23848615e-10] [-6.70231352e-09 -1.91893290e-09 8.23848615e-10] [ 1.68931212e-09 6.76384022e-09 8.23848615e-10]] stress = [-3.13271354e-10 -3.13271354e-10 -1.83158704e-10 1.27820031e-32 5.53476968e-33 4.73324415e-26] energy per atom = -6.250649355249302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.