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 15:47:15 -39.491179 0.9574 BFGS: 1 15:47:15 -39.524737 0.9498 BFGS: 2 15:47:15 -39.638467 0.9012 BFGS: 3 15:47:15 -39.733852 0.8222 BFGS: 4 15:47:15 -39.816079 0.6845 BFGS: 5 15:47:15 -39.876153 0.4955 BFGS: 6 15:47:15 -39.910279 0.2539 BFGS: 7 15:47:15 -39.919229 0.1884 BFGS: 8 15:47:15 -39.923096 0.1956 BFGS: 9 15:47:15 -39.936905 0.1461 BFGS: 10 15:47:15 -39.937903 0.1394 BFGS: 11 15:47:16 -39.945518 0.0807 BFGS: 12 15:47:16 -39.947398 0.0837 BFGS: 13 15:47:16 -39.948631 0.0843 BFGS: 14 15:47:16 -39.949518 0.0799 BFGS: 15 15:47:16 -39.951463 0.0649 BFGS: 16 15:47:16 -39.952698 0.0516 BFGS: 17 15:47:16 -39.953377 0.0506 BFGS: 18 15:47:16 -39.953813 0.0550 BFGS: 19 15:47:16 -39.954545 0.0603 BFGS: 20 15:47:16 -39.956001 0.0665 BFGS: 21 15:47:16 -39.958216 0.0639 BFGS: 22 15:47:16 -39.960103 0.0485 BFGS: 23 15:47:16 -39.960805 0.0226 BFGS: 24 15:47:16 -39.960940 0.0150 BFGS: 25 15:47:16 -39.960998 0.0149 BFGS: 26 15:47:16 -39.961132 0.0164 BFGS: 27 15:47:16 -39.961360 0.0210 BFGS: 28 15:47:16 -39.961657 0.0227 BFGS: 29 15:47:16 -39.961848 0.0175 BFGS: 30 15:47:16 -39.961908 0.0158 BFGS: 31 15:47:16 -39.961933 0.0174 BFGS: 32 15:47:16 -39.961974 0.0191 BFGS: 33 15:47:16 -39.962060 0.0211 BFGS: 34 15:47:16 -39.962197 0.0224 BFGS: 35 15:47:17 -39.962333 0.0212 BFGS: 36 15:47:17 -39.962402 0.0181 BFGS: 37 15:47:17 -39.962430 0.0157 BFGS: 38 15:47:17 -39.962455 0.0139 BFGS: 39 15:47:17 -39.962506 0.0127 BFGS: 40 15:47:17 -39.962588 0.0124 BFGS: 41 15:47:17 -39.962674 0.0099 BFGS: 42 15:47:17 -39.962717 0.0082 BFGS: 43 15:47:17 -39.962730 0.0077 BFGS: 44 15:47:17 -39.962740 0.0069 BFGS: 45 15:47:17 -39.962763 0.0062 BFGS: 46 15:47:17 -39.962805 0.0084 BFGS: 47 15:47:17 -39.962859 0.0078 BFGS: 48 15:47:17 -39.962892 0.0038 BFGS: 49 15:47:17 -39.962901 0.0007 BFGS: 50 15:47:18 -39.962902 0.0001 BFGS: 51 15:47:18 -39.962902 0.0000 BFGS: 52 15:47:18 -39.962902 0.0000 BFGS: 53 15:47:18 -39.962902 0.0000 BFGS: 54 15:47:18 -39.962902 0.0000 Minimization converged after 54 steps. Maximum force component: 4.674564696475544e-09 eV/Angstrom Maximum stress component: 2.32020974463676e-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([[7.540464366357024, -1.548444106058549e-36, 0.0], [2.6489892464988542e-36, 4.9420793311069335, 0.0], [0.0, 0.0, 9.427545158746494]]) forces = [[-4.67456470e-09 -1.21831662e-31 -3.38049231e-09] [ 4.67456470e-09 1.21831662e-31 -3.38049231e-09] [ 4.67456470e-09 4.87326647e-31 3.38049231e-09] [-4.67456470e-09 -6.09158309e-32 3.38049231e-09] [-2.80348209e-09 -3.04579154e-31 2.46336257e-09] [ 2.80348209e-09 -5.75698672e-46 2.46336257e-09] [ 2.80348209e-09 3.65494985e-31 -2.46336257e-09] [-2.80348209e-09 1.82747493e-31 -2.46336257e-09] [ 3.38812197e-09 -1.21831662e-31 3.23895809e-10] [-3.38812197e-09 -1.21831662e-31 3.23895809e-10] [-3.38812197e-09 3.04579154e-32 -3.23895809e-10] [ 3.38812197e-09 -2.43663323e-31 -3.23895809e-10]] stress = [ 3.88647154e-11 6.02502788e-11 2.32020974e-10 0.00000000e+00 0.00000000e+00 -6.95932279e-48] energy per atom = -3.233004227673442 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0