element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 09:46:37 -114.567819 2.066256 BFGS: 1 09:46:37 -115.047106 1.114287 BFGS: 2 09:46:37 -115.172926 0.462302 BFGS: 3 09:46:37 -115.190668 0.412060 BFGS: 4 09:46:37 -115.232123 0.254876 BFGS: 5 09:46:37 -115.246504 0.229888 BFGS: 6 09:46:37 -115.274205 0.300438 BFGS: 7 09:46:37 -115.288008 0.240405 BFGS: 8 09:46:37 -115.295417 0.147772 BFGS: 9 09:46:37 -115.298751 0.114531 BFGS: 10 09:46:37 -115.301453 0.109434 BFGS: 11 09:46:37 -115.303651 0.085699 BFGS: 12 09:46:37 -115.305049 0.063304 BFGS: 13 09:46:37 -115.305709 0.057300 BFGS: 14 09:46:37 -115.306104 0.060002 BFGS: 15 09:46:37 -115.306623 0.060784 BFGS: 16 09:46:37 -115.307574 0.058509 BFGS: 17 09:46:37 -115.308972 0.082053 BFGS: 18 09:46:37 -115.310208 0.066811 BFGS: 19 09:46:37 -115.310691 0.032448 BFGS: 20 09:46:37 -115.310798 0.028652 BFGS: 21 09:46:37 -115.310844 0.026215 BFGS: 22 09:46:37 -115.310905 0.021799 BFGS: 23 09:46:37 -115.310993 0.020409 BFGS: 24 09:46:37 -115.311080 0.016070 BFGS: 25 09:46:37 -115.311129 0.009469 BFGS: 26 09:46:38 -115.311144 0.006679 BFGS: 27 09:46:38 -115.311148 0.006057 BFGS: 28 09:46:38 -115.311151 0.005603 BFGS: 29 09:46:38 -115.311153 0.005188 BFGS: 30 09:46:38 -115.311156 0.004569 BFGS: 31 09:46:38 -115.311162 0.003471 BFGS: 32 09:46:38 -115.311170 0.004505 BFGS: 33 09:46:38 -115.311176 0.003700 BFGS: 34 09:46:38 -115.311177 0.001784 BFGS: 35 09:46:38 -115.311178 0.000675 BFGS: 36 09:46:39 -115.311178 0.000236 BFGS: 37 09:46:39 -115.311178 0.000092 BFGS: 38 09:46:39 -115.311178 0.000032 BFGS: 39 09:46:39 -115.311178 0.000008 BFGS: 40 09:46:39 -115.311178 0.000002 BFGS: 41 09:46:39 -115.311178 0.000000 BFGS: 42 09:46:39 -115.311178 0.000000 BFGS: 43 09:46:39 -115.311178 0.000000 Minimization converged after 43 steps. Maximum force component: 7.3743984876917246e-09 eV/Angstrom Maximum stress component: 3.903758998671833e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.80219757 0.25 0.0463091 ] [0.69780243 0.75 0.5463091 ] [0.19780243 0.75 0.9536909 ] [0.30219757 0.25 0.4536909 ] [0.20439179 0.25 0.73503331] [0.29560821 0.75 0.23503331] [0.79560821 0.75 0.26496669] [0.70439179 0.25 0.76496669] [0.51260078 0.25 0.91515432] [0.98739922 0.75 0.41515432] [0.48739922 0.75 0.08484568] [0.01260078 0.25 0.58484568] [0.46661339 0.25 0.56919465] [0.03338661 0.75 0.06919465] [0.53338661 0.75 0.43080535] [0.96661339 0.25 0.93080535]] cellpar = Cell([[9.107481199033415, 1.5180060125352004e-36, 0.0], [-9.670032707206943e-37, 2.5298472503592087, 0.0], [0.0, 0.0, 4.176377189425412]]) forces = [[-5.99498289e-09 -2.49462199e-31 -2.25629029e-09] [ 5.99498289e-09 9.97848796e-31 -2.25629029e-09] [ 5.99498289e-09 2.49462199e-31 2.25629029e-09] [-5.99498289e-09 -2.49462199e-31 2.25629029e-09] [-3.71833976e-09 2.49462199e-31 -4.26278449e-09] [ 3.71833976e-09 1.24731099e-31 -4.26278449e-09] [ 3.71833976e-09 2.49462199e-31 4.26278449e-09] [-3.71833976e-09 -4.98924398e-31 4.26278449e-09] [-1.37683094e-09 9.97848796e-31 -7.37439849e-09] [ 1.37683094e-09 -2.49462199e-30 -7.37439849e-09] [ 1.37683094e-09 9.97848796e-31 7.37439849e-09] [-1.37683094e-09 1.49677319e-30 7.37439849e-09] [ 6.55100497e-09 4.98924398e-31 5.98660217e-09] [-6.55100497e-09 4.98924398e-31 5.98660217e-09] [-6.55100497e-09 -4.98924398e-31 -5.98660217e-09] [ 6.55100497e-09 -4.98924398e-31 -5.98660217e-09]] stress = [-1.84159020e-10 -2.19651171e-10 -3.90375900e-10 0.00000000e+00 0.00000000e+00 8.55948941e-33] energy per atom = -7.206948608189334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0