element(s): ['Ca', 'Si'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6355', '1.9327222', '0.6125827', '0.82061071', '0.14040485'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.82061071 0.32061071 0.14040485] [0. 0. 0.25 ] [0.6125827 0.1125827 0. ]] spacegroup = 140 cell = [[7.6355, 0, 0], [0, 7.6355, 0], [0, 0, 14.7573]] ========================================= Step Time Energy fmax BFGS: 0 11:04:17 -109.773573 0.510703 BFGS: 1 11:04:18 -109.859230 0.448170 BFGS: 2 11:04:18 -110.124111 0.409819 BFGS: 3 11:04:18 -110.173452 0.461602 BFGS: 4 11:04:18 -110.257237 0.325962 BFGS: 5 11:04:18 -110.285868 0.240055 BFGS: 6 11:04:18 -110.301264 0.198890 BFGS: 7 11:04:18 -110.313959 0.160327 BFGS: 8 11:04:18 -110.331943 0.221306 BFGS: 9 11:04:18 -110.348757 0.186109 BFGS: 10 11:04:18 -110.356737 0.078047 BFGS: 11 11:04:19 -110.358226 0.035755 BFGS: 12 11:04:19 -110.358342 0.033599 BFGS: 13 11:04:19 -110.358407 0.033217 BFGS: 14 11:04:19 -110.358630 0.034483 BFGS: 15 11:04:19 -110.359031 0.039847 BFGS: 16 11:04:19 -110.359661 0.051908 BFGS: 17 11:04:19 -110.360220 0.064839 BFGS: 18 11:04:19 -110.360594 0.071643 BFGS: 19 11:04:19 -110.360933 0.073457 BFGS: 20 11:04:19 -110.361556 0.071947 BFGS: 21 11:04:19 -110.362815 0.063703 BFGS: 22 11:04:19 -110.364448 0.049292 BFGS: 23 11:04:19 -110.366005 0.033435 BFGS: 24 11:04:19 -110.367344 0.020729 BFGS: 25 11:04:19 -110.368041 0.004539 BFGS: 26 11:04:20 -110.368050 0.001318 BFGS: 27 11:04:20 -110.368043 0.000057 BFGS: 28 11:04:20 -110.368043 0.000004 BFGS: 29 11:04:20 -110.368043 0.000001 BFGS: 30 11:04:20 -110.368043 0.000000 BFGS: 31 11:04:20 -110.368043 0.000000 Minimization converged after 31 steps. Maximum force component: 3.0259183575578323e-09 eV/Angstrom Maximum stress component: 1.0750660098858155e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.77078929e-48 5.98119450e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.23671503e-35] [8.27609396e-01 3.27609396e-01 1.47566715e-01] [1.72390604e-01 6.72390604e-01 1.47566715e-01] [6.72390604e-01 8.27609396e-01 1.47566715e-01] [3.27609396e-01 1.72390604e-01 1.47566715e-01] [1.72390604e-01 3.27609396e-01 3.52433285e-01] [8.27609396e-01 6.72390604e-01 3.52433285e-01] [3.27609396e-01 8.27609396e-01 3.52433285e-01] [6.72390604e-01 1.72390604e-01 3.52433285e-01] [3.27609396e-01 8.27609396e-01 6.47566715e-01] [6.72390604e-01 1.72390604e-01 6.47566715e-01] [1.72390604e-01 3.27609396e-01 6.47566715e-01] [8.27609396e-01 6.72390604e-01 6.47566715e-01] [6.72390604e-01 8.27609396e-01 8.52433285e-01] [3.27609396e-01 1.72390604e-01 8.52433285e-01] [8.27609396e-01 3.27609396e-01 8.52433285e-01] [1.72390604e-01 6.72390604e-01 8.52433285e-01] [7.52316385e-37 9.96865750e-34 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.10311128e-01 1.10311128e-01 1.30917876e-35] [3.89688872e-01 8.89688872e-01 0.00000000e+00] [8.89688872e-01 6.10311128e-01 1.04734301e-34] [1.10311128e-01 3.89688872e-01 0.00000000e+00] [3.89688872e-01 1.10311128e-01 5.00000000e-01] [6.10311128e-01 8.89688872e-01 5.00000000e-01] [1.10311128e-01 6.10311128e-01 5.00000000e-01] [8.89688872e-01 3.89688872e-01 5.00000000e-01]] cellpar = Cell([[7.72794108018598, -1.330734790914981e-35, 5.208075368961823e-32], [-4.49384448219806e-36, 7.72794108018598, 8.0424619694572e-18], [4.326068743342587e-32, 1.537213716726422e-17, 14.710977664619818]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.72938350e-10 -3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 -3.72938350e-10 3.02591836e-09] [-3.72938350e-10 3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 -3.72938350e-10 -3.02591836e-09] [-3.72938350e-10 3.72938350e-10 -3.02591836e-09] [-3.72938350e-10 -3.72938350e-10 -3.02591836e-09] [ 3.72938350e-10 3.72938350e-10 -3.02591836e-09] [-3.72938350e-10 -3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 -3.72938350e-10 3.02591836e-09] [-3.72938350e-10 3.72938350e-10 3.02591836e-09] [ 3.72938350e-10 -3.72938350e-10 -3.02591836e-09] [-3.72938350e-10 3.72938350e-10 -3.02591836e-09] [-3.72938350e-10 -3.72938350e-10 -3.02591836e-09] [ 3.72938350e-10 3.72938350e-10 -3.02591836e-09] [ 2.13288887e-63 4.76271140e-32 7.25307197e-31] [ 2.66611801e-63 4.76271140e-32 9.06633997e-31] [ 4.76271140e-32 -1.42881342e-31 -2.71990199e-30] [-4.76271140e-32 -9.52542281e-32 -5.43980398e-31] [-9.47742243e-10 -9.47742243e-10 -9.86314578e-28] [ 9.47742243e-10 9.47742243e-10 9.86314578e-28] [ 9.47742243e-10 -9.47742243e-10 -9.86314578e-28] [-9.47742243e-10 9.47742243e-10 9.86314578e-28] [ 9.47742243e-10 -9.47742243e-10 -9.86314578e-28] [-9.47742243e-10 9.47742243e-10 9.86314578e-28] [-9.47742243e-10 -9.47742243e-10 -9.86314578e-28] [ 9.47742243e-10 9.47742243e-10 9.86314578e-28]] stress = [ 4.87100081e-11 4.87100081e-11 1.07506601e-10 -6.16345844e-26 4.33685711e-34 -2.26820592e-49] energy per atom = -3.353420128987683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0