element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081', '3.520635', '0.031723534', '0.15005553'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.78172353 0.27505553]] spacegroup = 141 cell = [[5.8081, 0, 0], [0, 5.8081, 0], [0, 0, 20.4482]] ========================================= Step Time Energy fmax BFGS: 0 15:10:32 -75.405920 1.351902 BFGS: 1 15:10:33 -75.827263 1.242683 BFGS: 2 15:10:33 -76.323237 0.822593 BFGS: 3 15:10:33 -76.435341 0.662212 BFGS: 4 15:10:33 -76.638666 0.745497 BFGS: 5 15:10:33 -76.846151 0.760353 BFGS: 6 15:10:33 -77.044815 0.699134 BFGS: 7 15:10:33 -77.219504 0.596973 BFGS: 8 15:10:33 -77.360026 0.471298 BFGS: 9 15:10:34 -77.458967 0.325264 BFGS: 10 15:10:34 -77.509224 0.184356 BFGS: 11 15:10:34 -77.517659 0.193954 BFGS: 12 15:10:34 -77.523891 0.217213 BFGS: 13 15:10:34 -77.533965 0.244702 BFGS: 14 15:10:34 -77.552523 0.261006 BFGS: 15 15:10:34 -77.578062 0.301554 BFGS: 16 15:10:34 -77.603023 0.297394 BFGS: 17 15:10:35 -77.625855 0.240473 BFGS: 18 15:10:35 -77.642200 0.130658 BFGS: 19 15:10:35 -77.645884 0.092374 BFGS: 20 15:10:35 -77.646322 0.087567 BFGS: 21 15:10:35 -77.646615 0.083718 BFGS: 22 15:10:35 -77.647053 0.077941 BFGS: 23 15:10:35 -77.648257 0.061872 BFGS: 24 15:10:35 -77.650169 0.036737 BFGS: 25 15:10:35 -77.652272 0.029360 BFGS: 26 15:10:35 -77.653195 0.010942 BFGS: 27 15:10:35 -77.653314 0.002030 BFGS: 28 15:10:35 -77.653313 0.000180 BFGS: 29 15:10:35 -77.653313 0.000009 BFGS: 30 15:10:36 -77.653313 0.000001 BFGS: 31 15:10:36 -77.653313 0.000000 BFGS: 32 15:10:36 -77.653313 0.000000 Minimization converged after 32 steps. Maximum force component: 7.688404762106005e-09 eV/Angstrom Maximum stress component: 1.2901769753283213e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [2.93523936e-33 7.83693498e-01 2.67822382e-01] [5.00000000e-01 7.16306502e-01 7.67822382e-01] [2.16306502e-01 5.00000000e-01 5.17822382e-01] [2.83693498e-01 3.83150790e-18 1.78223822e-02] [5.00000000e-01 7.83693498e-01 4.82177618e-01] [0.00000000e+00 7.16306502e-01 9.82177618e-01] [2.83693498e-01 5.00000000e-01 2.32177618e-01] [2.16306502e-01 1.10858979e-16 7.32177618e-01] [7.83693498e-01 1.10858979e-16 7.32177618e-01] [7.16306502e-01 5.00000000e-01 2.32177618e-01] [7.16306502e-01 3.83150790e-18 1.78223822e-02] [7.83693498e-01 5.00000000e-01 5.17822382e-01] [5.00000000e-01 2.83693498e-01 7.67822382e-01] [1.44540456e-34 2.16306502e-01 2.67822382e-01] [0.00000000e+00 2.83693498e-01 9.82177618e-01] [5.00000000e-01 2.16306502e-01 4.82177618e-01]] cellpar = Cell([[5.642790752536201, 1.9438062596153235e-36, -3.540864167909068e-38], [3.0483468332625512e-37, 5.642790752536203, -8.501037085957848e-18], [2.0149228608164743e-36, -8.928912137260537e-16, 19.89102595600632]]) forces = [[ 4.34704787e-32 -3.12987447e-31 4.71525174e-49] [ 3.91234308e-32 2.75143348e-48 -6.12939560e-32] [ 1.05392321e-68 -3.47763830e-32 1.22587912e-31] [-1.80139856e-68 -1.73881915e-32 -1.68558379e-31] [ 2.71041995e-68 -1.30411436e-31 3.37116758e-31] [ 1.39105532e-31 -1.91270106e-31 -2.45175824e-31] [ 1.73881915e-32 -6.95527660e-32 3.06469780e-32] [ 2.93425731e-32 1.01078136e-68 -1.84125321e-70] [-6.95527660e-32 7.68840476e-09 3.37942672e-09] [ 1.39105532e-31 -7.68840476e-09 3.37942672e-09] [-7.68840476e-09 -1.51699670e-25 3.37942672e-09] [ 7.68840476e-09 -1.51699587e-25 3.37942672e-09] [-8.69409574e-32 7.68840476e-09 -3.37942672e-09] [ 5.21645745e-32 -7.68840476e-09 -3.37942672e-09] [ 7.68840476e-09 1.51699587e-25 -3.37942672e-09] [-7.68840476e-09 1.51699509e-25 -3.37942672e-09] [ 7.68840476e-09 1.51699604e-25 -3.37942672e-09] [-7.68840476e-09 1.51699604e-25 -3.37942672e-09] [-7.68840476e-09 -1.51699552e-25 3.37942672e-09] [ 7.68840476e-09 -1.51699587e-25 3.37942672e-09] [-6.95527660e-32 7.68840476e-09 3.37942672e-09] [ 1.39105532e-31 -7.68840476e-09 3.37942672e-09] [-6.95527660e-32 7.68840476e-09 -3.37942672e-09] [-6.95527660e-32 -7.68840476e-09 -3.37942672e-09]] stress = [-1.29017698e-10 -1.29017698e-10 1.42372115e-11 -8.75200471e-27 1.09816938e-34 4.29776631e-50] energy per atom = -3.151568509645848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0