element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:48:55 -44.243978 1.065858 BFGS: 1 16:48:55 -44.321796 0.356645 BFGS: 2 16:48:55 -44.328742 0.245103 BFGS: 3 16:48:55 -44.332567 0.215930 BFGS: 4 16:48:55 -44.337760 0.185679 BFGS: 5 16:48:55 -44.340879 0.183566 BFGS: 6 16:48:55 -44.342875 0.185013 BFGS: 7 16:48:55 -44.344073 0.186318 BFGS: 8 16:48:55 -44.348394 0.188308 BFGS: 9 16:48:55 -44.354107 0.222839 BFGS: 10 16:48:55 -44.360257 0.267622 BFGS: 11 16:48:55 -44.366747 0.299073 BFGS: 12 16:48:55 -44.373435 0.319013 BFGS: 13 16:48:55 -44.380198 0.330580 BFGS: 14 16:48:55 -44.386933 0.335206 BFGS: 15 16:48:55 -44.393550 0.333221 BFGS: 16 16:48:55 -44.399962 0.323962 BFGS: 17 16:48:55 -44.406075 0.305497 BFGS: 18 16:48:55 -44.411767 0.273694 BFGS: 19 16:48:55 -44.416821 0.219390 BFGS: 20 16:48:55 -44.420632 0.115034 BFGS: 21 16:48:55 -44.421487 0.039447 BFGS: 22 16:48:55 -44.421678 0.006363 BFGS: 23 16:48:55 -44.421702 0.001982 BFGS: 24 16:48:55 -44.421703 0.000201 BFGS: 25 16:48:55 -44.421703 0.000017 BFGS: 26 16:48:55 -44.421703 0.000002 BFGS: 27 16:48:55 -44.421703 0.000000 BFGS: 28 16:48:55 -44.421703 0.000000 Minimization converged after 28 steps. Maximum force component: 3.222129463994566e-09 eV/Angstrom Maximum stress component: 1.6895051187387342e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.33131367] [0. 1. 0.66868633] [0.66666667 0.33333333 0.664647 ] [0.66666667 0.33333333 0.00201966] [0.33333333 0.66666667 0.99798034] [0.33333333 0.66666667 0.335353 ]] cellpar = Cell([[2.4546227300906827, -1.2015598877986193e-17, -3.2958494524975333e-16], [-1.2273113650453413, 2.1257656409652452, -1.5160766374447156e-15], [-1.885796922018418e-15, -9.822102850426828e-15, 11.054504215665713]]) forces = [[-5.49665057e-25 -2.86291478e-24 3.22212946e-09] [ 5.49664842e-25 2.86291329e-24 -3.22212946e-09] [-5.49663981e-25 -2.86291478e-24 3.22212946e-09] [ 5.49665487e-25 2.86291403e-24 -3.22212946e-09] [-5.49664842e-25 -2.86291478e-24 3.22212946e-09] [ 5.49664089e-25 2.86291459e-24 -3.22212946e-09]] stress = [-1.68950512e-10 -1.68950512e-10 -4.62290926e-11 -2.37161424e-25 5.24265781e-26 2.41481209e-26] energy per atom = -7.403617112459256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0