element(s): ['Co'] 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: ['2.5032', '1.5893656'] model name: EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5032, 0, 0], [-1.2516, 2.1678347907532, 0], [0, 0, 3.9785]] ========================================= Step Time Energy fmax BFGS: 0 18:03:09 -1.393031 14.904971 BFGS: 1 18:03:09 -1.958821 12.501460 BFGS: 2 18:03:09 -2.854013 9.528305 BFGS: 3 18:03:09 -3.708415 5.827651 BFGS: 4 18:03:09 -4.204637 3.154797 BFGS: 5 18:03:09 -4.401590 2.359531 BFGS: 6 18:03:09 -4.505593 1.784220 BFGS: 7 18:03:09 -4.571503 1.087499 BFGS: 8 18:03:09 -4.603838 0.655791 BFGS: 9 18:03:09 -4.612991 0.518270 BFGS: 10 18:03:09 -4.624373 0.149766 BFGS: 11 18:03:09 -4.625090 0.058671 BFGS: 12 18:03:09 -4.625118 0.048134 BFGS: 13 18:03:09 -4.625167 0.000196 BFGS: 14 18:03:09 -4.625167 0.000006 BFGS: 15 18:03:09 -4.625167 0.000000 BFGS: 16 18:03:09 -4.625167 0.000000 Minimization converged after 16 steps. Maximum force component: 2.289555536890449e-32 eV/Angstrom Maximum stress component: 7.222326758536344e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.786262192571242, 6.591540418430902e-18, 6.437434709589432e-35], [-1.393131096285621, 2.412973840370825, 8.873449578559262e-35], [-2.1389054444471984e-34, -4.952669562569306e-34, 4.586589396040712]]) forces = [[-2.28955554e-32 -5.41646723e-50 -5.28983393e-67] [ 2.28955554e-32 5.41646723e-50 5.28983393e-67]] stress = [ 2.92283308e-13 2.92283308e-13 7.22232676e-12 -3.71241679e-34 9.90976524e-46 1.35207596e-28] energy per atom = 0.046139470106318914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0