element(s): ['Ni'] 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: ['2.582', '1.5943455'] model name: EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 14:04:58 -8.652670 0.713439 BFGS: 1 14:04:58 -8.665649 0.566684 BFGS: 2 14:04:58 -8.698833 0.295702 BFGS: 3 14:04:58 -8.701228 0.296304 BFGS: 4 14:04:58 -8.706594 0.043127 BFGS: 5 14:04:58 -8.706723 0.015095 BFGS: 6 14:04:58 -8.706727 0.014655 BFGS: 7 14:04:58 -8.706736 0.010712 BFGS: 8 14:04:58 -8.706742 0.004784 BFGS: 9 14:04:58 -8.706745 0.001833 BFGS: 10 14:04:58 -8.706745 0.000243 BFGS: 11 14:04:58 -8.706745 0.000022 BFGS: 12 14:04:58 -8.706745 0.000001 BFGS: 13 14:04:58 -8.706745 0.000000 BFGS: 14 14:04:58 -8.706745 0.000000 Minimization converged after 14 steps. Maximum force component: 8.845270321796815e-33 eV/Angstrom Maximum stress component: 1.986495778315318e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.4858863715230495, 3.718282340913243e-18, 1.3920426024503895e-36], [-1.2429431857615247, 2.152840748660482, -8.816454452149282e-37], [5.6054934207788355e-36, -1.3452615916252286e-35, 4.120416102718172]]) forces = [[-5.10681920e-33 -8.84527032e-33 -2.09704356e-69] [ 5.10681920e-33 8.84527032e-33 2.09704356e-69]] stress = [ 1.98649578e-11 1.98649578e-11 -7.37065283e-12 -1.73691070e-34 1.00280586e-34 -3.10305624e-27] energy per atom = -4.353372390161519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0