element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 15:06:12 -230.640931 20.986247 BFGS: 1 15:06:13 -231.315242 8.878422 BFGS: 2 15:06:13 -231.053724 5.614825 BFGS: 3 15:06:13 -232.748153 3.897353 BFGS: 4 15:06:13 -233.614343 5.742711 BFGS: 5 15:06:13 -233.672888 2.073247 BFGS: 6 15:06:13 -233.818231 1.550199 BFGS: 7 15:06:13 -233.944555 1.375732 BFGS: 8 15:06:14 -233.004620 12.902671 BFGS: 9 15:06:14 -233.959944 0.470600 BFGS: 10 15:06:14 -233.965895 0.308545 BFGS: 11 15:06:14 -233.973506 0.591332 BFGS: 12 15:06:14 -233.977941 0.463403 BFGS: 13 15:06:15 -233.994067 0.145820 BFGS: 14 15:06:15 -233.996295 0.132508 BFGS: 15 15:06:15 -234.007269 0.276238 BFGS: 16 15:06:16 -234.011870 0.183061 BFGS: 17 15:06:16 -234.017750 0.099854 BFGS: 18 15:06:17 -234.023446 0.188491 BFGS: 19 15:06:17 -234.029006 0.202417 BFGS: 20 15:06:18 -234.030917 0.092816 BFGS: 21 15:06:18 -234.031087 0.064024 BFGS: 22 15:06:19 -234.031060 0.049889 BFGS: 23 15:06:20 -234.031025 0.068669 BFGS: 24 15:06:20 -234.031101 0.106147 BFGS: 25 15:06:20 -234.031581 0.137252 BFGS: 26 15:06:20 -234.033145 0.149367 BFGS: 27 15:06:20 -234.035754 0.136714 BFGS: 28 15:06:20 -234.039010 0.118182 BFGS: 29 15:06:20 -234.042682 0.118451 BFGS: 30 15:06:21 -234.046541 0.115173 BFGS: 31 15:06:21 -234.050378 0.106248 BFGS: 32 15:06:21 -234.053995 0.092669 BFGS: 33 15:06:22 -234.057213 0.075163 BFGS: 34 15:06:22 -234.059873 0.054178 BFGS: 35 15:06:23 -234.061834 0.033148 BFGS: 36 15:06:23 -234.062888 0.011231 BFGS: 37 15:06:23 -234.062926 0.004855 BFGS: 38 15:06:24 -234.062951 0.000325 BFGS: 39 15:06:24 -234.062950 0.000987 BFGS: 40 15:06:24 -234.062950 0.000226 BFGS: 41 15:06:25 -234.062951 0.000053 BFGS: 42 15:06:25 -234.062951 0.000007 BFGS: 43 15:06:25 -234.062951 0.000001 BFGS: 44 15:06:26 -234.062951 0.000000 BFGS: 45 15:06:26 -234.062951 0.000000 BFGS: 46 15:06:27 -234.062951 0.000000 Minimization converged after 46 steps. Maximum force component: 3.60635033773597e-09 eV/Angstrom Maximum stress component: 6.369718294563655e-11 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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 6.42862607e-53] [5.00000000e-01 5.00000000e-01 2.61162934e-53] [5.00000000e-01 8.56528635e-37 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.70397644e-01 9.40795288e-01 2.50000000e-01] [5.92047119e-02 5.29602356e-01 2.50000000e-01] [4.70397644e-01 5.29602356e-01 2.50000000e-01] [5.29602356e-01 5.92047119e-02 7.50000000e-01] [9.40795288e-01 4.70397644e-01 7.50000000e-01] [5.29602356e-01 4.70397644e-01 7.50000000e-01] [2.47249448e-01 4.94498895e-01 4.08770654e-01] [5.05501105e-01 7.52750552e-01 4.08770654e-01] [2.47249448e-01 7.52750552e-01 4.08770654e-01] [7.52750552e-01 5.05501105e-01 9.08770654e-01] [4.94498895e-01 2.47249448e-01 9.08770654e-01] [7.52750552e-01 2.47249448e-01 9.08770654e-01] [4.94498895e-01 2.47249448e-01 5.91229346e-01] [7.52750552e-01 5.05501105e-01 5.91229346e-01] [7.52750552e-01 2.47249448e-01 5.91229346e-01] [5.05501105e-01 7.52750552e-01 9.12293461e-02] [2.47249448e-01 4.94498895e-01 9.12293461e-02] [2.47249448e-01 7.52750552e-01 9.12293461e-02] [4.33619865e-01 8.67239730e-01 3.92911788e-01] [1.32760270e-01 5.66380135e-01 3.92911788e-01] [4.33619865e-01 5.66380135e-01 3.92911788e-01] [5.66380135e-01 1.32760270e-01 8.92911788e-01] [8.67239730e-01 4.33619865e-01 8.92911788e-01] [5.66380135e-01 4.33619865e-01 8.92911788e-01] [8.67239730e-01 4.33619865e-01 6.07088212e-01] [5.66380135e-01 1.32760270e-01 6.07088212e-01] [5.66380135e-01 4.33619865e-01 6.07088212e-01] [1.32760270e-01 5.66380135e-01 1.07088212e-01] [4.33619865e-01 8.67239730e-01 1.07088212e-01] [4.33619865e-01 5.66380135e-01 1.07088212e-01]] cellpar = Cell([[9.88525975657864, -1.0891433318567918e-17, 1.3984279308272612e-36], [-4.94262987828932, 8.560886072205069, -1.735639379369971e-36], [1.9391983254396613e-36, -1.4665288131806456e-35, 10.393996640451208]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.04248281e-26 -5.39325414e-11 -6.83284800e-31] [ 4.67069510e-11 2.69662707e-11 6.83284800e-31] [-4.67069510e-11 2.69662707e-11 -9.87212151e-48] [-8.90192738e-27 5.39325414e-11 3.41642400e-31] [-4.67069510e-11 -2.69662707e-11 -6.83284800e-31] [ 4.67069510e-11 -2.69662707e-11 9.87212151e-48] [-2.06998366e-27 -1.95223004e-10 -6.68179525e-11] [ 1.69068081e-10 9.76115020e-11 -6.68179525e-11] [-1.69068081e-10 9.76115020e-11 -6.68179525e-11] [ 3.40109806e-26 1.95223004e-10 -6.68179525e-11] [-1.69068081e-10 -9.76115020e-11 -6.68179525e-11] [ 1.69068081e-10 -9.76115020e-11 -6.68179525e-11] [-1.69068081e-10 -9.76115020e-11 6.68179525e-11] [ 3.40109806e-26 1.95223004e-10 6.68179525e-11] [ 1.69068081e-10 -9.76115020e-11 6.68179525e-11] [ 1.69068081e-10 9.76115020e-11 6.68179525e-11] [ 4.76311060e-27 -1.95223004e-10 6.68179525e-11] [-1.69068081e-10 9.76115020e-11 6.68179525e-11] [ 4.46522357e-25 -3.60635034e-09 2.54877877e-09] [ 3.12319101e-09 1.80317517e-09 2.54877877e-09] [-3.12319101e-09 1.80317517e-09 2.54877877e-09] [ 3.20061570e-25 3.60635034e-09 2.54877877e-09] [-3.12319101e-09 -1.80317517e-09 2.54877877e-09] [ 3.12319101e-09 -1.80317517e-09 2.54877877e-09] [-3.12319101e-09 -1.80317517e-09 -2.54877877e-09] [-4.46522357e-25 3.60635034e-09 -2.54877877e-09] [ 3.12319101e-09 -1.80317517e-09 -2.54877877e-09] [ 3.12319101e-09 1.80317517e-09 -2.54877877e-09] [-6.45335946e-26 -3.60635034e-09 -2.54877877e-09] [-3.12319101e-09 1.80317517e-09 -2.54877877e-09]] stress = [ 3.25135886e-11 3.25135886e-11 -6.36971829e-11 2.57875293e-46 7.90554710e-47 -1.90127542e-27] energy per atom = -6.405742027403026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0