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 22:56:43 -223.933189 3.1444 BFGS: 1 22:56:43 -225.613997 2.4125 BFGS: 2 22:56:43 -225.013812 5.7845 BFGS: 3 22:56:43 -226.320109 1.3352 BFGS: 4 22:56:43 -226.653754 1.0747 BFGS: 5 22:56:43 -227.117553 0.4996 BFGS: 6 22:56:43 -227.314528 0.8149 BFGS: 7 22:56:43 -227.385381 0.5855 BFGS: 8 22:56:43 -227.509602 0.4590 BFGS: 9 22:56:43 -227.627915 0.9242 BFGS: 10 22:56:44 -227.650121 1.6253 BFGS: 11 22:56:44 -227.777258 0.7504 BFGS: 12 22:56:44 -227.850270 0.3340 BFGS: 13 22:56:44 -227.861594 0.3965 BFGS: 14 22:56:44 -227.890551 0.6000 BFGS: 15 22:56:44 -227.961050 1.1011 BFGS: 16 22:56:44 -228.025906 0.7813 BFGS: 17 22:56:44 -228.073456 0.8286 BFGS: 18 22:56:44 -228.215718 0.7181 BFGS: 19 22:56:44 -228.347983 0.8181 BFGS: 20 22:56:44 -228.430876 0.3918 BFGS: 21 22:56:44 -228.461332 0.1650 BFGS: 22 22:56:44 -228.465648 0.0988 BFGS: 23 22:56:44 -228.467500 0.0810 BFGS: 24 22:56:44 -228.472118 0.0861 BFGS: 25 22:56:44 -228.472735 0.0544 BFGS: 26 22:56:44 -228.473146 0.0333 BFGS: 27 22:56:44 -228.473416 0.0373 BFGS: 28 22:56:44 -228.473821 0.0483 BFGS: 29 22:56:44 -228.474078 0.0495 BFGS: 30 22:56:44 -228.474260 0.0473 BFGS: 31 22:56:44 -228.474449 0.0439 BFGS: 32 22:56:44 -228.474814 0.0574 BFGS: 33 22:56:44 -228.475531 0.1052 BFGS: 34 22:56:44 -228.476816 0.1498 BFGS: 35 22:56:44 -228.478221 0.1472 BFGS: 36 22:56:45 -228.479373 0.0810 BFGS: 37 22:56:45 -228.479600 0.0220 BFGS: 38 22:56:45 -228.479613 0.0028 BFGS: 39 22:56:45 -228.479614 0.0007 BFGS: 40 22:56:45 -228.479615 0.0002 BFGS: 41 22:56:45 -228.479615 0.0000 BFGS: 42 22:56:45 -228.479615 0.0000 BFGS: 43 22:56:45 -228.479615 0.0000 BFGS: 44 22:56:45 -228.479615 0.0000 BFGS: 45 22:56:45 -228.479615 0.0000 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.