element(s): ['Zn'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6771', '1.7211908'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6771, 0, 0], [-1.33855, 2.3184366084713, 0], [0, 0, 4.6078]] ========================================= Step Time Energy fmax BFGS: 0 15:11:26 -2.175424 0.5814 BFGS: 1 15:11:26 -2.186466 0.4969 BFGS: 2 15:11:26 -2.214979 0.0772 BFGS: 3 15:11:26 -2.215115 0.0555 BFGS: 4 15:11:26 -2.215198 0.0436 BFGS: 5 15:11:26 -2.215423 0.0418 BFGS: 6 15:11:26 -2.215831 0.0554 BFGS: 7 15:11:26 -2.216400 0.0569 BFGS: 8 15:11:26 -2.217075 0.0436 BFGS: 9 15:11:26 -2.217980 0.0287 BFGS: 10 15:11:26 -2.219757 0.0772 BFGS: 11 15:11:26 -2.223710 0.1068 BFGS: 12 15:11:26 -2.225153 0.3122 BFGS: 13 15:11:26 -2.228246 0.1000 BFGS: 14 15:11:26 -2.229549 0.0108 BFGS: 15 15:11:26 -2.229561 0.0010 BFGS: 16 15:11:26 -2.229561 0.0000 BFGS: 17 15:11:26 -2.229561 0.0000 BFGS: 18 15:11:26 -2.229561 0.0000 BFGS: 19 15:11:26 -2.229561 0.0000 Minimization converged after 19 steps. Maximum force component: 2.243427797915718e-32 eV/Angstrom Maximum stress component: 1.7219817651073706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Zn', 'Zn'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.9121357768668723, -1.308715211010861e-17, 6.75041143762509e-36], [-1.4560678884334362, 2.5219835620362434, 1.5492941699342182e-35], [2.496392896025193e-35, -2.0206317714581013e-35, 4.310839821453251]]) forces = [[-1.94430409e-32 2.59048729e-33 4.42793360e-33] [ 2.24342780e-32 -7.77146186e-33 -4.42793360e-33]] stress = [ 1.72198177e-11 1.72198177e-11 7.24176440e-12 4.72394769e-35 8.18211742e-35 -9.98576963e-28] energy per atom = -0.9587896364085593 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0