element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:08:00 -101.745044 0.4335 BFGS: 1 16:08:01 -101.777237 0.4370 BFGS: 2 16:08:01 -101.863580 0.4268 BFGS: 3 16:08:01 -101.887904 0.4048 BFGS: 4 16:08:01 -101.967411 0.3751 BFGS: 5 16:08:02 -102.022397 0.3318 BFGS: 6 16:08:02 -102.049298 0.2811 BFGS: 7 16:08:02 -102.056343 0.2541 BFGS: 8 16:08:02 -102.066651 0.2208 BFGS: 9 16:08:03 -102.085783 0.1706 BFGS: 10 16:08:03 -102.107197 0.1746 BFGS: 11 16:08:03 -102.130160 0.1790 BFGS: 12 16:08:03 -102.153331 0.1736 BFGS: 13 16:08:03 -102.175215 0.1747 BFGS: 14 16:08:03 -102.194289 0.2059 BFGS: 15 16:08:03 -102.209016 0.2393 BFGS: 16 16:08:03 -102.217738 0.2739 BFGS: 17 16:08:04 -102.220713 0.2773 BFGS: 18 16:08:04 -102.229139 0.2704 BFGS: 19 16:08:04 -102.235661 0.2537 BFGS: 20 16:08:04 -102.245458 0.2050 BFGS: 21 16:08:04 -102.251385 0.4071 BFGS: 22 16:08:04 -102.263905 0.2156 BFGS: 23 16:08:04 -102.273669 0.1186 BFGS: 24 16:08:04 -102.281089 0.0807 BFGS: 25 16:08:04 -102.284315 0.0366 BFGS: 26 16:08:04 -102.284923 0.0227 BFGS: 27 16:08:04 -102.285157 0.0048 BFGS: 28 16:08:04 -102.285172 0.0013 BFGS: 29 16:08:04 -102.285174 0.0005 BFGS: 30 16:08:04 -102.285174 0.0001 BFGS: 31 16:08:04 -102.285174 0.0000 BFGS: 32 16:08:04 -102.285174 0.0000 BFGS: 33 16:08:04 -102.285174 0.0000 BFGS: 34 16:08:04 -102.285174 0.0000 BFGS: 35 16:08:04 -102.285174 0.0000 BFGS: 36 16:08:04 -102.285174 0.0000 Minimization converged after 36 steps. Maximum force component: 2.0412667123460893e-09 eV/Angstrom Maximum stress component: 3.8087822097769347e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.27931673] [0.66666667 0.33333333 0.61265006] [0.33333333 0.66666667 0.94598339] [1. 1. 0.72068327] [0.66666667 0.33333333 0.05401661] [0.33333333 0.66666667 0.38734994] [0.73409961 0.77188768 0.25256833] [0.22811232 0.96221193 0.25256833] [0.03778807 0.26590039 0.25256833] [0.40076628 0.10522101 0.58590166] [0.89477899 0.29554526 0.58590166] [0.70445474 0.59923372 0.58590166] [0.06743294 0.43855435 0.919235 ] [0.56144565 0.62887859 0.919235 ] [0.37112141 0.93256706 0.919235 ] [0.26590039 0.22811232 0.74743167] [0.77188768 0.03778807 0.74743167] [0.96221193 0.73409961 0.74743167] [0.93256706 0.56144565 0.080765 ] [0.43855435 0.37112141 0.080765 ] [0.62887859 0.06743294 0.080765 ] [0.59923372 0.89477899 0.41409834] [0.10522101 0.70445474 0.41409834] [0.29554526 0.40076628 0.41409834]] cellpar = Cell([[9.657167175203261, -2.3468596803745468e-14, -5.660503828866373e-17], [-4.828583587601608, 8.363352102319242, -2.7065107565877185e-16], [-3.3672863507798405e-17, 4.61467428394665e-15, 5.447070104318196]]) forces = [[ 6.16804590e-27 -8.45338901e-25 -9.97821508e-10] [ 6.16829058e-27 -8.45338958e-25 -9.97821508e-10] [ 6.16836332e-27 -8.45339084e-25 -9.97821508e-10] [-6.16809880e-27 8.45338626e-25 9.97821508e-10] [-6.16815171e-27 8.45338718e-25 9.97821508e-10] [-6.16820461e-27 8.45338626e-25 9.97821508e-10] [ 8.24733799e-10 -1.88089149e-09 -5.33258221e-10] [ 1.21653291e-09 1.65468617e-09 -5.33258221e-10] [-2.04126671e-09 2.26205324e-10 -5.33258221e-10] [ 8.24733799e-10 -1.88089149e-09 -5.33258221e-10] [ 1.21653291e-09 1.65468617e-09 -5.33258221e-10] [-2.04126671e-09 2.26205324e-10 -5.33258221e-10] [ 8.24733799e-10 -1.88089149e-09 -5.33258221e-10] [ 1.21653291e-09 1.65468617e-09 -5.33258221e-10] [-2.04126671e-09 2.26205324e-10 -5.33258221e-10] [-8.24733799e-10 1.88089149e-09 5.33258221e-10] [-1.21653291e-09 -1.65468617e-09 5.33258221e-10] [ 2.04126671e-09 -2.26205324e-10 5.33258221e-10] [-8.24733799e-10 1.88089149e-09 5.33258221e-10] [-1.21653291e-09 -1.65468617e-09 5.33258221e-10] [ 2.04126671e-09 -2.26205324e-10 5.33258221e-10] [-8.24733799e-10 1.88089149e-09 5.33258221e-10] [-1.21653291e-09 -1.65468617e-09 5.33258221e-10] [ 2.04126671e-09 -2.26205324e-10 5.33258221e-10]] stress = [-3.80878221e-11 -3.80878221e-11 -2.88354282e-11 1.91534131e-26 -4.59023683e-27 -2.66476438e-27] energy per atom = -4.261882258991374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0