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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:02:23 58.191558 83.831226 BFGS: 1 16:02:23 50.135848 77.357158 BFGS: 2 16:02:23 42.700378 71.324720 BFGS: 3 16:02:23 35.504620 65.362971 BFGS: 4 16:02:23 28.324672 59.252703 BFGS: 5 16:02:23 21.228737 53.067867 BFGS: 6 16:02:24 14.319596 46.917940 BFGS: 7 16:02:24 7.707288 40.919736 BFGS: 8 16:02:24 1.494289 35.181701 BFGS: 9 16:02:24 -4.233055 29.794781 BFGS: 10 16:02:24 -9.408654 24.828166 BFGS: 11 16:02:24 -13.987950 21.277340 BFGS: 12 16:02:24 -17.947584 18.774930 BFGS: 13 16:02:24 -21.094787 16.168184 BFGS: 14 16:02:24 -23.502490 13.687989 BFGS: 15 16:02:24 -25.362437 11.371895 BFGS: 16 16:02:24 -26.799114 9.231757 BFGS: 17 16:02:24 -27.897631 7.268836 BFGS: 18 16:02:24 -28.718824 5.479872 BFGS: 19 16:02:24 -29.307894 3.859586 BFGS: 20 16:02:24 -29.699586 2.401661 BFGS: 21 16:02:24 -29.921388 1.098935 BFGS: 22 16:02:24 -29.994489 0.207798 BFGS: 23 16:02:24 -29.995540 0.134742 BFGS: 24 16:02:24 -29.995563 0.128748 BFGS: 25 16:02:24 -29.995617 0.124465 BFGS: 26 16:02:25 -29.995761 0.147619 BFGS: 27 16:02:25 -29.996121 0.181129 BFGS: 28 16:02:25 -29.996992 0.223932 BFGS: 29 16:02:25 -29.998575 0.252497 BFGS: 30 16:02:25 -30.000197 0.248106 BFGS: 31 16:02:25 -30.001851 0.222368 BFGS: 32 16:02:25 -30.003414 0.180471 BFGS: 33 16:02:25 -30.004722 0.124843 BFGS: 34 16:02:25 -30.005571 0.055355 BFGS: 35 16:02:25 -30.005749 0.007099 BFGS: 36 16:02:25 -30.005755 0.002960 BFGS: 37 16:02:25 -30.005756 0.000190 BFGS: 38 16:02:25 -30.005756 0.000020 BFGS: 39 16:02:25 -30.005756 0.000000 BFGS: 40 16:02:25 -30.005756 0.000000 Minimization converged after 40 steps. Maximum force component: 4.495320412208535e-10 eV/Angstrom Maximum stress component: 6.044530233871774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.31034958] [0. 1. 0.68965042] [0.66666667 0.33333333 0.64368291] [0.66666667 0.33333333 0.02298376] [0.33333333 0.66666667 0.97701624] [0.33333333 0.66666667 0.35631709]] cellpar = Cell([[2.892334577145703, 1.4028899344667183e-16, 2.61773004636924e-16], [-1.4461672885728516, 2.504835220052301, 5.924515718906594e-16], [1.3514058722668119e-15, 4.619679310500263e-15, 13.135764874916783]]) forces = [[-4.62492587e-26 -1.58094299e-25 -4.49532041e-10] [ 4.62483081e-26 1.58094629e-25 4.49532041e-10] [-4.62483081e-26 -1.58094629e-25 -4.49532041e-10] [ 4.62493221e-26 1.58094190e-25 4.49532041e-10] [-4.62490686e-26 -1.58094190e-25 -4.49532041e-10] [ 4.62482447e-26 1.58094738e-25 4.49532041e-10]] stress = [-6.04453023e-11 -6.04453023e-11 -8.55667762e-12 3.00653879e-26 -3.98225203e-27 -1.32869139e-25] energy per atom = -5.000959407156723 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0