element(s): ['Mg', 'Zn'] AFLOW prototype label: AB2_oC12_63_c_ac Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9129', '1.5940483', '1.0959311', '0.63662035', '0.29208245'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Zn', 'Zn'] representative atom coordinates = [[0. 0.63662035 0.25 ] [0. 0. 0. ] [0. 0.29208245 0.25 ]] spacegroup = 63 cell = [[4.9129, 0, 0], [0, 7.8314, 0], [0, 0, 5.3842]] ========================================= Step Time Energy fmax BFGS: 0 13:32:36 -15.209982 0.2975 BFGS: 1 13:32:36 -15.213964 0.2915 BFGS: 2 13:32:36 -15.246974 0.2187 BFGS: 3 13:32:36 -15.258506 0.1682 BFGS: 4 13:32:36 -15.261104 0.1724 BFGS: 5 13:32:36 -15.275759 0.1697 BFGS: 6 13:32:36 -15.290702 0.1529 BFGS: 7 13:32:36 -15.305107 0.1327 BFGS: 8 13:32:36 -15.318326 0.1141 BFGS: 9 13:32:36 -15.329566 0.1149 BFGS: 10 13:32:36 -15.338381 0.1402 BFGS: 11 13:32:36 -15.344376 0.1728 BFGS: 12 13:32:36 -15.346235 0.1732 BFGS: 13 13:32:36 -15.347010 0.1619 BFGS: 14 13:32:36 -15.348182 0.1438 BFGS: 15 13:32:36 -15.350938 0.1036 BFGS: 16 13:32:36 -15.355027 0.0741 BFGS: 17 13:32:36 -15.358491 0.0522 BFGS: 18 13:32:36 -15.359704 0.0212 BFGS: 19 13:32:36 -15.359857 0.0218 BFGS: 20 13:32:36 -15.359881 0.0221 BFGS: 21 13:32:36 -15.359898 0.0221 BFGS: 22 13:32:36 -15.359958 0.0215 BFGS: 23 13:32:36 -15.360075 0.0195 BFGS: 24 13:32:36 -15.360299 0.0161 BFGS: 25 13:32:36 -15.360607 0.0146 BFGS: 26 13:32:36 -15.360894 0.0093 BFGS: 27 13:32:36 -15.361166 0.0145 BFGS: 28 13:32:36 -15.361586 0.0242 BFGS: 29 13:32:36 -15.362043 0.0385 BFGS: 30 13:32:36 -15.362270 0.0623 BFGS: 31 13:32:36 -15.362587 0.0419 BFGS: 32 13:32:36 -15.362742 0.0445 BFGS: 33 13:32:36 -15.362734 0.0685 BFGS: 34 13:32:36 -15.363457 0.0528 BFGS: 35 13:32:36 -15.364062 0.0431 BFGS: 36 13:32:36 -15.365835 0.0339 BFGS: 37 13:32:36 -15.367270 0.0247 BFGS: 38 13:32:36 -15.368126 0.0161 BFGS: 39 13:32:36 -15.368298 0.0189 BFGS: 40 13:32:36 -15.368325 0.0214 BFGS: 41 13:32:36 -15.368337 0.0231 BFGS: 42 13:32:36 -15.368341 0.0235 BFGS: 43 13:32:36 -15.368348 0.0240 BFGS: 44 13:32:36 -15.368354 0.0242 BFGS: 45 13:32:36 -15.368382 0.0241 BFGS: 46 13:32:36 -15.368436 0.0230 BFGS: 47 13:32:36 -15.368556 0.0190 BFGS: 48 13:32:36 -15.368721 0.0110 BFGS: 49 13:32:36 -15.368845 0.0061 BFGS: 50 13:32:36 -15.368882 0.0016 BFGS: 51 13:32:36 -15.368886 0.0003 BFGS: 52 13:32:36 -15.368886 0.0000 BFGS: 53 13:32:36 -15.368886 0.0000 BFGS: 54 13:32:36 -15.368886 0.0000 BFGS: 55 13:32:36 -15.368886 0.0000 BFGS: 56 13:32:36 -15.368886 0.0000 Minimization converged after 56 steps. Maximum force component: 4.4115407951473616e-09 eV/Angstrom Maximum stress component: 1.2379044502512777e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[5.78361588e-36 6.66666667e-01 2.50000000e-01] [1.68534244e-35 3.33333333e-01 7.50000000e-01] [5.00000000e-01 1.66666667e-01 2.50000000e-01] [5.00000000e-01 8.33333333e-01 7.50000000e-01] [4.05877652e-69 1.13412470e-16 0.00000000e+00] [4.05877652e-69 1.13412470e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 3.33333333e-01 2.50000000e-01] [9.27719279e-37 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[4.569364846505605, 1.4385293009315058e-37, 0.0], [4.325691735372504e-37, 7.914372072663243, 0.0], [0.0, 0.0, 5.460024169683321]]) forces = [[-1.40804425e-32 -4.41154080e-09 3.36499969e-32] [ 1.40804425e-32 4.41154080e-09 -3.36499969e-32] [-7.04022127e-33 -4.41154080e-09 1.68249985e-32] [ 2.41117872e-46 4.41154080e-09 -1.68249985e-32] [ 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] [-1.40804425e-32 1.74055769e-09 -1.68249985e-32] [ 1.40804425e-32 -1.74055769e-09 1.68249985e-32] [-1.40804425e-32 1.74055769e-09 1.68249985e-32] [ 1.40804425e-32 -1.74055769e-09 -1.68249985e-32]] stress = [-1.03779615e-10 -8.45836255e-11 1.23790445e-10 0.00000000e+00 0.00000000e+00 -8.19685303e-48] energy per atom = -1.0926579245818047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oC12_63_c_ac, while relaxed is AB2_hP6_194_c_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.