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 15:37:09 -109.773573 0.510703 BFGS: 1 15:37:09 -109.859230 0.448170 BFGS: 2 15:37:09 -110.124111 0.409819 BFGS: 3 15:37:09 -110.173452 0.461602 BFGS: 4 15:37:09 -110.257237 0.325962 BFGS: 5 15:37:09 -110.285868 0.240055 BFGS: 6 15:37:09 -110.301264 0.198890 BFGS: 7 15:37:09 -110.313959 0.160327 BFGS: 8 15:37:09 -110.331943 0.221306 BFGS: 9 15:37:09 -110.348757 0.186109 BFGS: 10 15:37:09 -110.356737 0.078047 BFGS: 11 15:37:09 -110.358226 0.035755 BFGS: 12 15:37:09 -110.358342 0.033599 BFGS: 13 15:37:09 -110.358407 0.033217 BFGS: 14 15:37:09 -110.358630 0.034483 BFGS: 15 15:37:09 -110.359031 0.039847 BFGS: 16 15:37:09 -110.359661 0.051908 BFGS: 17 15:37:09 -110.360220 0.064839 BFGS: 18 15:37:09 -110.360594 0.071643 BFGS: 19 15:37:09 -110.360933 0.073457 BFGS: 20 15:37:09 -110.361556 0.071947 BFGS: 21 15:37:09 -110.362815 0.063703 BFGS: 22 15:37:09 -110.364448 0.049292 BFGS: 23 15:37:09 -110.366005 0.033435 BFGS: 24 15:37:10 -110.367344 0.020729 BFGS: 25 15:37:10 -110.368041 0.004539 BFGS: 26 15:37:10 -110.368050 0.001318 BFGS: 27 15:37:10 -110.368043 0.000057 BFGS: 28 15:37:10 -110.368043 0.000004 BFGS: 29 15:37:10 -110.368043 0.000001 BFGS: 30 15:37:10 -110.368043 0.000000 BFGS: 31 15:37:10 -110.368043 0.000000 Minimization converged after 31 steps. Maximum force component: 3.025918551189808e-09 eV/Angstrom Maximum stress component: 1.0750724623967665e-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] [0.00000000e+00 7.97492600e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [1.53269177e-33 3.98746300e-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 0.00000000e+00] [3.89688872e-01 8.89688872e-01 2.09468601e-34] [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([[7.727941080185974, -1.3638635938779067e-36, -2.65908228920698e-32], [-3.264958534311869e-36, 7.727941080185976, 1.669114521451131e-17], [1.9119420602479342e-32, 3.215229458655847e-17, 14.710977664619843]]) 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] [-3.72937927e-10 -3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 -3.72937927e-10 3.02591855e-09] [-3.72937927e-10 3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 -3.72937927e-10 -3.02591855e-09] [-3.72937927e-10 3.72937927e-10 -3.02591855e-09] [-3.72937927e-10 -3.72937927e-10 -3.02591855e-09] [ 3.72937927e-10 3.72937927e-10 -3.02591855e-09] [-3.72937927e-10 -3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 -3.72937927e-10 3.02591855e-09] [-3.72937927e-10 3.72937927e-10 3.02591855e-09] [ 3.72937927e-10 -3.72937927e-10 -3.02591855e-09] [-3.72937927e-10 3.72937927e-10 -3.02591855e-09] [-3.72937927e-10 -3.72937927e-10 -3.02591855e-09] [ 3.72937927e-10 3.72937927e-10 -3.02591855e-09] [-3.81016912e-31 1.42881342e-31 -1.63194119e-30] [-2.61949127e-31 -4.76271140e-32 -2.17592159e-30] [-9.52542281e-32 4.76271140e-32 -2.90122879e-30] [-2.82800077e-63 4.76271140e-32 -2.17592159e-30] [-9.47732224e-10 -9.47732224e-10 -2.04713484e-27] [ 9.47732224e-10 9.47732224e-10 2.04677219e-27] [ 9.47732224e-10 -9.47732224e-10 -2.04695352e-27] [-9.47732224e-10 9.47732224e-10 2.04677219e-27] [ 9.47732224e-10 -9.47732224e-10 -2.04695352e-27] [-9.47732224e-10 9.47732224e-10 2.04711218e-27] [-9.47732224e-10 -9.47732224e-10 -2.04674953e-27] [ 9.47732224e-10 9.47732224e-10 2.04690819e-27]] stress = [ 4.87097827e-11 4.87097827e-11 1.07507246e-10 1.33522280e-26 -1.73474284e-33 -1.74030693e-49] energy per atom = -3.3534201289876813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0