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 17:36:30 -230.640931 20.986247 BFGS: 1 17:36:30 -231.315242 8.878422 BFGS: 2 17:36:30 -231.053724 5.614825 BFGS: 3 17:36:31 -232.748153 3.897353 BFGS: 4 17:36:33 -233.614343 5.742711 BFGS: 5 17:36:34 -233.672888 2.073247 BFGS: 6 17:36:35 -233.818231 1.550199 BFGS: 7 17:36:36 -233.944555 1.375732 BFGS: 8 17:36:37 -233.004620 12.902671 BFGS: 9 17:36:38 -233.959944 0.470600 BFGS: 10 17:36:38 -233.965895 0.308545 BFGS: 11 17:36:39 -233.973506 0.591332 BFGS: 12 17:36:41 -233.977941 0.463403 BFGS: 13 17:36:42 -233.994067 0.145820 BFGS: 14 17:36:42 -233.996295 0.132508 BFGS: 15 17:36:43 -234.007269 0.276238 BFGS: 16 17:36:44 -234.011870 0.183061 BFGS: 17 17:36:44 -234.017750 0.099854 BFGS: 18 17:36:45 -234.023446 0.188491 BFGS: 19 17:36:46 -234.029006 0.202417 BFGS: 20 17:36:46 -234.030917 0.092816 BFGS: 21 17:36:46 -234.031087 0.064024 BFGS: 22 17:36:47 -234.031060 0.049889 BFGS: 23 17:36:48 -234.031025 0.068669 BFGS: 24 17:36:49 -234.031100 0.106147 BFGS: 25 17:36:51 -234.031581 0.137252 BFGS: 26 17:36:52 -234.033145 0.149367 BFGS: 27 17:36:54 -234.035754 0.136714 BFGS: 28 17:36:55 -234.039010 0.118182 BFGS: 29 17:36:57 -234.042682 0.118451 BFGS: 30 17:36:58 -234.046541 0.115173 BFGS: 31 17:36:59 -234.050378 0.106248 BFGS: 32 17:37:00 -234.053995 0.092669 BFGS: 33 17:37:02 -234.057213 0.075163 BFGS: 34 17:37:02 -234.059873 0.054178 BFGS: 35 17:37:03 -234.061834 0.033148 BFGS: 36 17:37:03 -234.062888 0.011231 BFGS: 37 17:37:04 -234.062926 0.004855 BFGS: 38 17:37:05 -234.062951 0.000325 BFGS: 39 17:37:07 -234.062950 0.000987 BFGS: 40 17:37:07 -234.062950 0.000226 BFGS: 41 17:37:08 -234.062951 0.000053 BFGS: 42 17:37:09 -234.062951 0.000007 BFGS: 43 17:37:10 -234.062951 0.000001 BFGS: 44 17:37:10 -234.062951 0.000000 BFGS: 45 17:37:11 -234.062951 0.000000 BFGS: 46 17:37:12 -234.062951 0.000000 Minimization converged after 46 steps. Maximum force component: 3.5911201864151445e-09 eV/Angstrom Maximum stress component: 6.349177723705316e-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 6.78342067e-90 4.01789129e-54] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.20006120e-51] [5.00000000e-01 8.44151842e-37 5.00000000e-01] [0.00000000e+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([[9.885259756583128, 3.520554283105332e-17, -4.228540536485934e-37], [-4.942629878291564, 8.56088607220896, -1.2840033445795874e-34], [4.869591735273454e-35, -1.4453375487135113e-35, 10.39399664045158]]) 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] [-2.88345962e-27 -5.39492026e-11 8.10488765e-46] [ 4.67213800e-11 2.69746013e-11 -3.41642400e-31] [-4.67213800e-11 2.69746013e-11 9.60869250e-32] [ 2.88345962e-27 5.39492026e-11 -1.36656960e-30] [-4.67213800e-11 -2.69746013e-11 1.36656960e-30] [ 4.67213800e-11 -2.69746013e-11 -1.36656960e-30] [-1.34018297e-26 -1.96220515e-10 -6.69773905e-11] [ 1.69931951e-10 9.81102575e-11 -6.69773905e-11] [-1.69931951e-10 9.81102575e-11 -6.69773905e-11] [-1.85391673e-26 1.96220515e-10 -6.69773905e-11] [-1.69931951e-10 -9.81102575e-11 -6.69773905e-11] [ 1.69931951e-10 -9.81102575e-11 -6.69773905e-11] [-1.69931951e-10 -9.81102575e-11 6.69773905e-11] [ 2.63265267e-26 1.96220515e-10 6.69773905e-11] [ 1.69931951e-10 -9.81102575e-11 6.69773905e-11] [ 1.69931951e-10 9.81102575e-11 6.69773905e-11] [ 1.85391673e-26 -1.96220515e-10 6.69773905e-11] [-1.69931951e-10 9.81102575e-11 6.69773905e-11] [ 1.44155035e-26 -3.59112019e-09 2.56031724e-09] [ 3.11000131e-09 1.79556009e-09 2.56031724e-09] [-3.11000131e-09 1.79556009e-09 2.56031724e-09] [ 2.41112472e-25 3.59112019e-09 2.56031724e-09] [-3.11000131e-09 -1.79556009e-09 2.56031724e-09] [ 3.11000131e-09 -1.79556009e-09 2.56031724e-09] [-3.11000131e-09 -1.79556009e-09 -2.56031724e-09] [-1.44155035e-26 3.59112019e-09 -2.56031724e-09] [ 3.11000131e-09 -1.79556009e-09 -2.56031724e-09] [ 3.11000131e-09 1.79556009e-09 -2.56031724e-09] [ 1.44155035e-26 -3.59112019e-09 -2.56031724e-09] [-3.11000131e-09 1.79556009e-09 -2.56031724e-09]] stress = [ 3.25688750e-11 3.25688750e-11 -6.34917772e-11 -2.36411107e-32 -4.09476048e-32 1.00653629e-27] energy per atom = -6.405742027328873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0