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 16:17:34 -75.405920 1.351902 BFGS: 1 16:17:34 -75.827263 1.242683 BFGS: 2 16:17:34 -76.323237 0.822593 BFGS: 3 16:17:34 -76.435341 0.662212 BFGS: 4 16:17:34 -76.638666 0.745497 BFGS: 5 16:17:34 -76.846151 0.760353 BFGS: 6 16:17:34 -77.044815 0.699134 BFGS: 7 16:17:34 -77.219504 0.596973 BFGS: 8 16:17:34 -77.360026 0.471298 BFGS: 9 16:17:34 -77.458967 0.325264 BFGS: 10 16:17:34 -77.509224 0.184356 BFGS: 11 16:17:34 -77.517659 0.193954 BFGS: 12 16:17:34 -77.523891 0.217213 BFGS: 13 16:17:34 -77.533965 0.244702 BFGS: 14 16:17:34 -77.552523 0.261006 BFGS: 15 16:17:34 -77.578062 0.301554 BFGS: 16 16:17:34 -77.603023 0.297394 BFGS: 17 16:17:34 -77.625855 0.240473 BFGS: 18 16:17:34 -77.642200 0.130658 BFGS: 19 16:17:34 -77.645884 0.092374 BFGS: 20 16:17:34 -77.646322 0.087567 BFGS: 21 16:17:34 -77.646615 0.083718 BFGS: 22 16:17:34 -77.647053 0.077941 BFGS: 23 16:17:34 -77.648257 0.061872 BFGS: 24 16:17:34 -77.650169 0.036737 BFGS: 25 16:17:34 -77.652272 0.029360 BFGS: 26 16:17:34 -77.653195 0.010942 BFGS: 27 16:17:34 -77.653314 0.002030 BFGS: 28 16:17:34 -77.653313 0.000180 BFGS: 29 16:17:34 -77.653313 0.000009 BFGS: 30 16:17:34 -77.653313 0.000001 BFGS: 31 16:17:34 -77.653313 0.000000 BFGS: 32 16:17:34 -77.653313 0.000000 Minimization converged after 32 steps. Maximum force component: 7.688347428525609e-09 eV/Angstrom Maximum stress component: 1.2902221949645512e-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 = [[2.02469170e-32 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] [2.70858543e-33 7.50000000e-01 1.25000000e-01] [0.00000000e+00 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] [1.67861458e-32 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] [0.00000000e+00 2.16306502e-01 2.67822382e-01] [1.93174527e-33 2.83693498e-01 9.82177618e-01] [5.00000000e-01 2.16306502e-01 4.82177618e-01]] cellpar = Cell([[5.642790752536154, -1.718557800847187e-36, 3.5568758483723356e-41], [-1.5735456761812892e-36, 5.642790752536155, 7.522646397220844e-17], [-1.9651522331280733e-39, -5.960285277423351e-16, 19.89102595600639]]) forces = [[-7.82468617e-32 2.38307179e-68 -4.93221147e-73] [-6.95527660e-32 -1.73881915e-32 -2.31809439e-49] [ 2.42427960e-68 -8.69409574e-32 1.53234890e-32] [ 6.95527660e-32 -1.43452580e-31 -1.83881868e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.69409574e-33 -7.60733378e-32 -1.22587912e-31] [-3.47763830e-32 1.03311827e-48 -3.44778503e-32] [-6.08586702e-32 -1.39105532e-31 1.22587912e-31] [-8.69409574e-32 7.68834743e-09 3.37941885e-09] [ 2.14363467e-45 -7.68834743e-09 3.37941885e-09] [-7.68834743e-09 -1.01263255e-25 3.37941885e-09] [ 7.68834743e-09 -1.01263186e-25 3.37941885e-09] [-1.39105532e-31 7.68834743e-09 -3.37941885e-09] [ 2.14430241e-45 -7.68834743e-09 -3.37941885e-09] [ 7.68834743e-09 1.01263186e-25 -3.37941885e-09] [-7.68834743e-09 1.01263342e-25 -3.37941885e-09] [ 7.68834743e-09 1.01263116e-25 -3.37941885e-09] [-7.68834743e-09 1.01263395e-25 -3.37941885e-09] [-7.68834743e-09 -1.01263221e-25 3.37941885e-09] [ 7.68834743e-09 -1.01263186e-25 3.37941885e-09] [ 2.08658298e-31 7.68834743e-09 3.37941885e-09] [ 3.47763830e-32 -7.68834743e-09 3.37941885e-09] [-1.73881915e-31 7.68834743e-09 -3.37941885e-09] [-3.47763830e-32 -7.68834743e-09 -3.37941885e-09]] stress = [-1.29022219e-10 -1.29022219e-10 1.42379784e-11 -4.13482860e-27 -1.09816938e-34 1.79784690e-51] energy per atom = -3.1515685096458532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0