element(s): ['Ca', 'Si'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6084', '0.6326823', '1.1892776', '0.3464605', '0.92627319', '0.47962367', '0.32267916', '0.74735771', '0.89410375'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si'] representative atom coordinates = [[0.3464605 0.25 0.92627319] [0.47962367 0.25 0.32267916] [0.74735771 0.25 0.89410375]] spacegroup = 62 cell = [[7.6084, 0, 0], [0, 4.8137, 0], [0, 0, 9.0485]] ========================================= Step Time Energy fmax BFGS: 0 15:17:33 -39.491179 0.957417 BFGS: 1 15:17:33 -39.524737 0.949841 BFGS: 2 15:17:33 -39.638467 0.901167 BFGS: 3 15:17:33 -39.733852 0.822237 BFGS: 4 15:17:33 -39.816079 0.684504 BFGS: 5 15:17:34 -39.876153 0.495525 BFGS: 6 15:17:34 -39.910279 0.253923 BFGS: 7 15:17:34 -39.919229 0.188438 BFGS: 8 15:17:34 -39.923096 0.195637 BFGS: 9 15:17:34 -39.936905 0.146126 BFGS: 10 15:17:34 -39.937903 0.139359 BFGS: 11 15:17:34 -39.945518 0.080650 BFGS: 12 15:17:34 -39.947398 0.083745 BFGS: 13 15:17:34 -39.948631 0.084340 BFGS: 14 15:17:34 -39.949518 0.079869 BFGS: 15 15:17:34 -39.951463 0.064903 BFGS: 16 15:17:34 -39.952698 0.051595 BFGS: 17 15:17:34 -39.953377 0.050566 BFGS: 18 15:17:34 -39.953813 0.055047 BFGS: 19 15:17:34 -39.954545 0.060339 BFGS: 20 15:17:34 -39.956001 0.066455 BFGS: 21 15:17:34 -39.958216 0.063898 BFGS: 22 15:17:34 -39.960103 0.048529 BFGS: 23 15:17:34 -39.960805 0.022564 BFGS: 24 15:17:34 -39.960940 0.014954 BFGS: 25 15:17:34 -39.960998 0.014918 BFGS: 26 15:17:34 -39.961132 0.016351 BFGS: 27 15:17:34 -39.961360 0.020987 BFGS: 28 15:17:34 -39.961657 0.022704 BFGS: 29 15:17:34 -39.961848 0.017531 BFGS: 30 15:17:34 -39.961908 0.015804 BFGS: 31 15:17:34 -39.961933 0.017426 BFGS: 32 15:17:34 -39.961974 0.019097 BFGS: 33 15:17:34 -39.962060 0.021104 BFGS: 34 15:17:34 -39.962197 0.022422 BFGS: 35 15:17:34 -39.962333 0.021230 BFGS: 36 15:17:34 -39.962402 0.018100 BFGS: 37 15:17:34 -39.962430 0.015734 BFGS: 38 15:17:34 -39.962455 0.013865 BFGS: 39 15:17:34 -39.962506 0.012679 BFGS: 40 15:17:34 -39.962588 0.012405 BFGS: 41 15:17:34 -39.962674 0.009905 BFGS: 42 15:17:34 -39.962717 0.008167 BFGS: 43 15:17:34 -39.962730 0.007734 BFGS: 44 15:17:34 -39.962740 0.006915 BFGS: 45 15:17:34 -39.962763 0.006217 BFGS: 46 15:17:34 -39.962805 0.008431 BFGS: 47 15:17:34 -39.962859 0.007786 BFGS: 48 15:17:34 -39.962892 0.003808 BFGS: 49 15:17:34 -39.962901 0.000724 BFGS: 50 15:17:34 -39.962902 0.000067 BFGS: 51 15:17:34 -39.962902 0.000006 BFGS: 52 15:17:34 -39.962902 0.000000 BFGS: 53 15:17:34 -39.962902 0.000000 BFGS: 54 15:17:34 -39.962902 0.000000 Minimization converged after 54 steps. Maximum force component: 4.674551389521874e-09 eV/Angstrom Maximum stress component: 2.3202103580450033e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34824595 0.25 0.92762581] [0.15175405 0.75 0.42762581] [0.65175405 0.75 0.07237419] [0.84824595 0.25 0.57237419] [0.48456468 0.25 0.32585049] [0.01543532 0.75 0.82585049] [0.51543532 0.75 0.67414951] [0.98456468 0.25 0.17414951] [0.76079153 0.25 0.8924346 ] [0.73920847 0.75 0.3924346 ] [0.23920847 0.75 0.1075654 ] [0.26079153 0.25 0.6075654 ]] cellpar = Cell([[7.54046436635707, -2.8050494898328805e-36, 0.0], [7.403317161692839e-37, 4.9420793311069176, 0.0], [0.0, 0.0, 9.427545158746465]]) forces = [[-4.67455139e-09 7.30989970e-31 -3.38048074e-09] [ 4.67455139e-09 -4.87326647e-31 -3.38048074e-09] [ 4.67455139e-09 -1.46197994e-30 3.38048074e-09] [-4.67455139e-09 1.73893110e-45 3.38048074e-09] [-2.80347663e-09 1.04289210e-45 2.46336308e-09] [ 2.80347663e-09 -2.43663323e-31 2.46336308e-09] [ 2.80347663e-09 -1.21831662e-31 -2.46336308e-09] [-2.80347663e-09 1.04289210e-45 -2.46336308e-09] [ 3.38813599e-09 -2.43663323e-31 3.23917199e-10] [-3.38813599e-09 3.35037070e-31 3.23917199e-10] [-3.38813599e-09 4.87326647e-31 -3.23917199e-10] [ 3.38813599e-09 -5.78700393e-31 -3.23917199e-10]] stress = [ 3.88675215e-11 6.02509135e-11 2.32021036e-10 0.00000000e+00 0.00000000e+00 -5.29215600e-33] energy per atom = -3.233004227673439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0