element(s): ['Cr'] 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: ['3.0849', '1.6535058'] model name: Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0849, 0, 0], [-1.54245, 2.6716017681346, 0], [0, 0, 5.1009]] ========================================= Step Time Energy fmax BFGS: 0 14:56:07 -4.632579 4.719806 BFGS: 1 14:56:07 -5.371061 5.218255 BFGS: 2 14:56:08 -6.154663 5.244918 BFGS: 3 14:56:08 -6.819156 4.288971 BFGS: 4 14:56:08 -7.269627 2.746645 BFGS: 5 14:56:08 -7.528331 1.303615 BFGS: 6 14:56:08 -7.610010 0.099435 BFGS: 7 14:56:09 -7.610559 0.008462 BFGS: 8 14:56:09 -7.610561 0.005862 BFGS: 9 14:56:09 -7.610562 0.005046 BFGS: 10 14:56:09 -7.610563 0.001716 BFGS: 11 14:56:09 -7.610563 0.000278 BFGS: 12 14:56:10 -7.610563 0.000027 BFGS: 13 14:56:10 -7.610563 0.000002 BFGS: 14 14:56:10 -7.610563 0.000000 BFGS: 15 14:56:10 -7.610563 0.000000 Minimization converged after 15 steps. Maximum force component: 1.427075036742412e-31 eV/Angstrom Maximum stress component: 3.8830412523124247e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.658723971390953, 1.3503054665816412e-16, -4.018330900757254e-36], [-1.3293619856954766, 2.3025225008752157, 1.481556347498275e-35], [2.5039730487369186e-35, -4.702360601061527e-35, 4.341678064553379]]) forces = [[ 1.63856516e-32 -9.46026034e-33 -1.42707504e-31] [-1.63856516e-32 9.46026034e-33 1.42707504e-31]] stress = [ 3.46791485e-11 3.46791485e-11 3.88304125e-11 -6.67868668e-34 2.66949800e-34 -3.30425499e-27] energy per atom = -3.8052813569848714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0