element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -142.760210 2.777012 BFGS: 1 17:02:18 -143.590302 2.482325 BFGS: 2 17:02:19 -144.315507 2.299847 BFGS: 3 17:02:19 -144.918850 1.970190 BFGS: 4 17:02:19 -145.476883 1.522664 BFGS: 5 17:02:21 -145.818160 2.283827 BFGS: 6 17:02:22 -146.198844 1.335283 BFGS: 7 17:02:23 -146.315485 0.875261 BFGS: 8 17:02:24 -146.350194 0.647849 BFGS: 9 17:02:26 -146.363041 0.634683 BFGS: 10 17:02:27 -146.396246 0.509839 BFGS: 11 17:02:28 -146.411514 0.294867 BFGS: 12 17:02:29 -146.417030 0.326381 BFGS: 13 17:02:30 -146.437720 0.527719 BFGS: 14 17:02:31 -146.459170 0.589715 BFGS: 15 17:02:32 -146.480966 0.618190 BFGS: 16 17:02:34 -146.502718 0.621717 BFGS: 17 17:02:35 -146.523964 0.619556 BFGS: 18 17:02:35 -146.544702 0.613811 BFGS: 19 17:02:36 -146.564959 0.608359 BFGS: 20 17:02:37 -146.584870 0.602659 BFGS: 21 17:02:37 -146.607299 0.626461 BFGS: 22 17:02:37 -146.632165 0.476501 BFGS: 23 17:02:37 -146.656215 0.451246 BFGS: 24 17:02:38 -146.627107 0.412202 BFGS: 25 17:02:38 -146.646832 0.393813 BFGS: 26 17:02:39 -146.664728 0.420224 BFGS: 27 17:02:39 -146.680816 0.449156 BFGS: 28 17:02:40 -146.696237 0.470173 BFGS: 29 17:02:40 -146.711928 0.483861 BFGS: 30 17:02:40 -146.729113 0.485151 BFGS: 31 17:02:41 -146.748639 0.501777 BFGS: 32 17:02:42 -146.771040 0.509329 BFGS: 33 17:02:42 -146.796066 0.484956 BFGS: 34 17:02:43 -146.823065 0.428493 BFGS: 35 17:02:43 -146.850467 0.338275 BFGS: 36 17:02:44 -146.877258 0.211124 BFGS: 37 17:02:45 -146.896473 0.153029 BFGS: 38 17:02:45 -146.901289 0.087244 BFGS: 39 17:02:46 -146.902380 0.061064 BFGS: 40 17:02:46 -146.902706 0.040265 BFGS: 41 17:02:47 -146.902758 0.037064 BFGS: 42 17:02:48 -146.902814 0.027297 BFGS: 43 17:02:48 -146.902905 0.043593 BFGS: 44 17:02:49 -146.903044 0.065420 BFGS: 45 17:02:50 -146.903250 0.086123 BFGS: 46 17:02:50 -146.903573 0.100226 BFGS: 47 17:02:51 -146.904045 0.096913 BFGS: 48 17:02:52 -146.904542 0.065075 BFGS: 49 17:02:52 -146.904818 0.019235 BFGS: 50 17:02:52 -146.904874 0.002607 BFGS: 51 17:02:52 -146.904880 0.001351 BFGS: 52 17:02:53 -146.904881 0.000281 BFGS: 53 17:02:53 -146.904881 0.000065 BFGS: 54 17:02:53 -146.904881 0.000024 BFGS: 55 17:02:54 -146.904881 0.000008 BFGS: 56 17:02:54 -146.904881 0.000001 BFGS: 57 17:02:54 -146.904881 0.000000 BFGS: 58 17:02:55 -146.904881 0.000000 BFGS: 59 17:02:55 -146.904881 0.000000 Minimization converged after 59 steps. Maximum force component: 2.6474422987878487e-09 eV/Angstrom Maximum stress component: 3.168548796302069e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.20783685e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.20783685e-51 5.00000000e-01] [3.56632195e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.56632195e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.91530216e-01 2.50000000e-01] [5.00000000e-01 7.08469784e-01 2.50000000e-01] [5.52701677e-34 7.08469784e-01 7.50000000e-01] [5.00000000e-01 2.91530216e-01 7.50000000e-01] [2.50000000e-01 7.31152966e-36 8.80723158e-01] [7.50000000e-01 5.67469826e-36 6.19276842e-01] [7.50000000e-01 0.00000000e+00 1.19276842e-01] [2.50000000e-01 0.00000000e+00 3.80723158e-01] [8.69252147e-02 7.56690469e-01 8.99833993e-01] [4.13074785e-01 2.43309531e-01 8.99833993e-01] [9.13074785e-01 7.56690469e-01 6.00166007e-01] [5.86925215e-01 2.43309531e-01 6.00166007e-01] [9.13074785e-01 2.43309531e-01 1.00166007e-01] [5.86925215e-01 7.56690469e-01 1.00166007e-01] [8.69252147e-02 2.43309531e-01 3.99833993e-01] [4.13074785e-01 7.56690469e-01 3.99833993e-01]] cellpar = Cell([[7.494457170433391, -4.102952304783757e-35, 0.0], [-6.05239031679561e-35, 4.425704861234832, 0.0], [0.0, 0.0, 9.752869022339489]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.72966741e-29 -1.62000934e-10 7.38591080e-28] [-4.72966741e-29 1.62000934e-10 1.23098513e-28] [ 4.72966741e-29 1.62000934e-10 -7.38591080e-28] [ 9.45933483e-29 -1.62000934e-10 6.15492567e-28] [ 0.00000000e+00 0.00000000e+00 2.99806168e-10] [ 0.00000000e+00 0.00000000e+00 -2.99806168e-10] [ 0.00000000e+00 0.00000000e+00 -2.99806168e-10] [ 0.00000000e+00 0.00000000e+00 2.99806168e-10] [-2.20758284e-09 2.64744230e-09 2.59074423e-09] [ 2.20758284e-09 -2.64744230e-09 2.59074423e-09] [ 2.20758284e-09 2.64744230e-09 -2.59074423e-09] [-2.20758284e-09 -2.64744230e-09 -2.59074423e-09] [ 2.20758284e-09 -2.64744230e-09 -2.59074423e-09] [-2.20758284e-09 2.64744230e-09 -2.59074423e-09] [-2.20758284e-09 -2.64744230e-09 2.59074423e-09] [ 2.20758284e-09 2.64744230e-09 2.59074423e-09]] stress = [ 2.10240741e-10 -1.80253617e-10 3.16854880e-10 0.00000000e+00 0.00000000e+00 3.89670692e-28] energy per atom = -6.025030095852043 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0