element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:22:18 -181.611676 0.334375 BFGS: 1 15:22:18 -181.622797 0.327160 BFGS: 2 15:22:18 -181.667704 0.272288 BFGS: 3 15:22:18 -181.678212 0.259425 BFGS: 4 15:22:18 -181.708092 0.220209 BFGS: 5 15:22:18 -181.719830 0.198242 BFGS: 6 15:22:19 -181.729943 0.177954 BFGS: 7 15:22:20 -181.745821 0.147126 BFGS: 8 15:22:20 -181.761371 0.184372 BFGS: 9 15:22:20 -181.775992 0.166065 BFGS: 10 15:22:20 -181.787194 0.184848 BFGS: 11 15:22:20 -181.794891 0.139349 BFGS: 12 15:22:21 -181.798502 0.055698 BFGS: 13 15:22:21 -181.799602 0.027799 BFGS: 14 15:22:21 -181.800011 0.042268 BFGS: 15 15:22:21 -181.800273 0.031170 BFGS: 16 15:22:21 -181.800391 0.020043 BFGS: 17 15:22:21 -181.800426 0.018211 BFGS: 18 15:22:21 -181.800443 0.017124 BFGS: 19 15:22:21 -181.800465 0.015947 BFGS: 20 15:22:21 -181.800497 0.014804 BFGS: 21 15:22:21 -181.800538 0.013808 BFGS: 22 15:22:21 -181.800589 0.014209 BFGS: 23 15:22:21 -181.800656 0.014579 BFGS: 24 15:22:22 -181.800743 0.016908 BFGS: 25 15:22:22 -181.800837 0.015017 BFGS: 26 15:22:22 -181.800910 0.009822 BFGS: 27 15:22:22 -181.800948 0.005858 BFGS: 28 15:22:22 -181.800962 0.002890 BFGS: 29 15:22:22 -181.800965 0.001515 BFGS: 30 15:22:22 -181.800965 0.000385 BFGS: 31 15:22:23 -181.800965 0.000125 BFGS: 32 15:22:23 -181.800965 0.000064 BFGS: 33 15:22:23 -181.800965 0.000024 BFGS: 34 15:22:24 -181.800965 0.000006 BFGS: 35 15:22:24 -181.800965 0.000001 BFGS: 36 15:22:24 -181.800965 0.000000 BFGS: 37 15:22:24 -181.800965 0.000000 BFGS: 38 15:22:24 -181.800965 0.000000 Minimization converged after 38 steps. Maximum force component: 2.740824830982369e-09 eV/Angstrom Maximum stress component: 1.1723464782999493e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.12156051e-01] [6.66666663e-01 3.33333337e-01 6.12156051e-01] [6.66666663e-01 3.33333337e-01 3.87843949e-01] [3.33333330e-01 6.66666670e-01 3.87843949e-01] [7.56757774e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.56757781e-01 2.61131662e-36] [2.43242219e-01 2.43242226e-01 1.82674718e-36] [2.43242219e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.43242226e-01 0.00000000e+00] [7.56757774e-01 7.56757781e-01 0.00000000e+00] [8.68257254e-01 7.36514519e-01 5.00000000e-01] [2.63485481e-01 1.31742746e-01 5.00000000e-01] [8.68257254e-01 1.31742746e-01 5.00000000e-01] [1.31742739e-01 2.63485488e-01 5.00000000e-01] [7.36514512e-01 8.68257261e-01 5.00000000e-01] [1.31742739e-01 8.68257261e-01 5.00000000e-01] [3.81067602e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 3.81067608e-01 8.12846713e-01] [6.18932392e-01 6.18932398e-01 8.12846713e-01] [6.18932392e-01 3.33333361e-09 8.12846713e-01] [9.99999997e-01 6.18932398e-01 8.12846713e-01] [3.81067602e-01 3.81067608e-01 8.12846713e-01] [9.99999997e-01 3.81067608e-01 1.87153287e-01] [3.81067602e-01 3.33333361e-09 1.87153287e-01] [6.18932392e-01 6.18932398e-01 1.87153287e-01] [9.99999997e-01 6.18932398e-01 1.87153287e-01] [6.18932392e-01 3.33333361e-09 1.87153287e-01] [3.81067602e-01 3.81067608e-01 1.87153287e-01] [7.90884132e-01 5.81768274e-01 6.86643181e-01] [4.18231726e-01 2.09115868e-01 6.86643181e-01] [7.90884132e-01 2.09115868e-01 6.86643181e-01] [2.09115861e-01 4.18231732e-01 6.86643181e-01] [5.81768268e-01 7.90884139e-01 6.86643181e-01] [2.09115861e-01 7.90884139e-01 6.86643181e-01] [5.81768268e-01 7.90884139e-01 3.13356819e-01] [2.09115861e-01 4.18231732e-01 3.13356819e-01] [2.09115861e-01 7.90884139e-01 3.13356819e-01] [4.18231726e-01 2.09115868e-01 3.13356819e-01] [7.90884132e-01 5.81768274e-01 3.13356819e-01] [7.90884132e-01 2.09115868e-01 3.13356819e-01]] cellpar = Cell([[10.114418967300145, -5.838619568462954e-18, 3.859474912731481e-37], [-5.057209483650072, 8.759343770201104, -8.96120816320149e-37], [7.337293661007998e-37, 1.2727903201166367e-36, 10.319794244297974]]) forces = [[-2.49339678e-31 4.31868991e-31 -2.74082483e-09] [-2.07783065e-31 -2.15934495e-31 -2.74082483e-09] [ 2.59728831e-31 1.25961789e-31 2.74082483e-09] [-9.97358713e-31 3.38614964e-46 2.74082483e-09] [ 1.77234304e-09 -1.02309750e-27 -1.27201285e-31] [-8.86171520e-10 1.53489410e-09 8.48008566e-32] [-8.86171520e-10 -1.53489410e-09 1.69601713e-31] [-1.77234304e-09 1.02324146e-27 8.48008566e-32] [ 8.86171520e-10 -1.53489410e-09 -1.69601713e-31] [ 8.86171520e-10 1.53489410e-09 -1.69601713e-31] [-5.59655832e-25 2.52902719e-09 -4.24004283e-32] [-2.19020180e-09 -1.26451360e-09 8.48008566e-32] [ 2.19020180e-09 -1.26451360e-09 1.27201285e-31] [ 8.21107435e-25 -2.52902719e-09 2.03014987e-46] [ 2.19020180e-09 1.26451360e-09 -1.79334503e-47] [-2.19020180e-09 1.26451360e-09 -1.85081537e-46] [-1.26342392e-09 7.28744531e-28 -7.29624967e-10] [ 6.31711962e-10 -1.09415721e-09 -7.29624967e-10] [ 6.31711962e-10 1.09415721e-09 -7.29624967e-10] [ 1.26342392e-09 -7.29608269e-28 -7.29624967e-10] [-6.31711962e-10 1.09415721e-09 -7.29624967e-10] [-6.31711962e-10 -1.09415721e-09 -7.29624967e-10] [ 6.31711962e-10 -1.09415721e-09 7.29624967e-10] [-1.26342392e-09 7.29608269e-28 7.29624967e-10] [ 6.31711962e-10 1.09415721e-09 7.29624967e-10] [-6.31711962e-10 1.09415721e-09 7.29624967e-10] [ 1.26342392e-09 -7.29608269e-28 7.29624967e-10] [-6.31711962e-10 -1.09415721e-09 7.29624967e-10] [ 1.36605393e-25 -1.95574323e-09 5.87388656e-11] [ 1.69372332e-09 9.77871616e-10 5.87388656e-11] [-1.69372332e-09 9.77871616e-10 5.87388656e-11] [ 7.01897606e-26 1.95574323e-09 5.87388656e-11] [-1.69372332e-09 -9.77871616e-10 5.87388656e-11] [ 1.69372332e-09 -9.77871616e-10 5.87388656e-11] [-1.69372332e-09 -9.77871616e-10 -5.87388656e-11] [-5.87959138e-27 1.95574323e-09 -5.87388656e-11] [ 1.69372332e-09 -9.77871616e-10 -5.87388656e-11] [ 1.69372332e-09 9.77871616e-10 -5.87388656e-11] [ 5.87959138e-27 -1.95574323e-09 -5.87388656e-11] [-1.69372332e-09 9.77871616e-10 -5.87388656e-11]] stress = [ 4.65831522e-11 4.65831522e-11 -1.17234648e-10 -2.27261882e-35 -3.93629127e-35 -5.75907294e-27] energy per atom = -4.545024133595482 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0