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_001 ==== 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 16:07:41 -181.611676 0.334375 BFGS: 1 16:07:41 -181.622797 0.327160 BFGS: 2 16:07:41 -181.667704 0.272288 BFGS: 3 16:07:41 -181.678212 0.259425 BFGS: 4 16:07:41 -181.708092 0.220209 BFGS: 5 16:07:41 -181.719830 0.198242 BFGS: 6 16:07:41 -181.729943 0.177954 BFGS: 7 16:07:41 -181.745821 0.147126 BFGS: 8 16:07:41 -181.761371 0.184372 BFGS: 9 16:07:42 -181.775992 0.166065 BFGS: 10 16:07:42 -181.787194 0.184848 BFGS: 11 16:07:42 -181.794891 0.139349 BFGS: 12 16:07:42 -181.798502 0.055698 BFGS: 13 16:07:42 -181.799602 0.027799 BFGS: 14 16:07:42 -181.800011 0.042268 BFGS: 15 16:07:42 -181.800273 0.031170 BFGS: 16 16:07:42 -181.800391 0.020043 BFGS: 17 16:07:42 -181.800426 0.018211 BFGS: 18 16:07:42 -181.800443 0.017124 BFGS: 19 16:07:42 -181.800465 0.015947 BFGS: 20 16:07:42 -181.800497 0.014804 BFGS: 21 16:07:42 -181.800538 0.013808 BFGS: 22 16:07:42 -181.800589 0.014209 BFGS: 23 16:07:42 -181.800656 0.014579 BFGS: 24 16:07:42 -181.800743 0.016908 BFGS: 25 16:07:42 -181.800837 0.015017 BFGS: 26 16:07:42 -181.800910 0.009822 BFGS: 27 16:07:42 -181.800948 0.005858 BFGS: 28 16:07:42 -181.800962 0.002890 BFGS: 29 16:07:42 -181.800965 0.001515 BFGS: 30 16:07:42 -181.800965 0.000385 BFGS: 31 16:07:42 -181.800965 0.000125 BFGS: 32 16:07:42 -181.800965 0.000064 BFGS: 33 16:07:42 -181.800965 0.000024 BFGS: 34 16:07:42 -181.800965 0.000006 BFGS: 35 16:07:42 -181.800965 0.000001 BFGS: 36 16:07:42 -181.800965 0.000000 BFGS: 37 16:07:42 -181.800965 0.000000 BFGS: 38 16:07:42 -181.800965 0.000000 Minimization converged after 38 steps. Maximum force component: 2.7408240538262514e-09 eV/Angstrom Maximum stress component: 1.1723457400043826e-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 4.99692995e-37] [2.43242219e-01 2.43242226e-01 0.00000000e+00] [2.43242219e-01 3.33333361e-09 1.02597102e-37] [9.99999997e-01 2.43242226e-01 1.99545088e-36] [7.56757774e-01 7.56757781e-01 4.05809650e-36] [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, -1.6355493726559546e-18, 7.916044185778133e-38], [-5.057209483650072, 8.759343770201104, 1.981435163626571e-37], [1.027268998719302e-36, 3.973307213522919e-37, 10.319794244297974]]) forces = [[-8.31132261e-31 8.63737982e-31 -2.74082405e-09] [-3.32452904e-31 5.75825321e-31 -2.74082405e-09] [-8.31132261e-31 2.87912661e-31 2.74082405e-09] [ 2.90896291e-31 7.19781652e-32 2.74082405e-09] [ 1.77234016e-09 -2.86739741e-28 1.38712101e-47] [-8.86170081e-10 1.53489160e-09 3.47205028e-47] [-8.86170081e-10 -1.53489160e-09 -4.85917129e-47] [-1.77234016e-09 2.87027654e-28 -1.38712101e-47] [ 8.86170081e-10 -1.53489160e-09 -3.47205028e-47] [ 8.86170081e-10 1.53489160e-09 4.85917129e-47] [ 1.88249376e-26 2.52903448e-09 6.86365948e-47] [-2.19020811e-09 -1.26451724e-09 -5.14599486e-47] [ 2.19020811e-09 -1.26451724e-09 5.08805139e-31] [-2.80276540e-25 -2.52903448e-09 -3.39203426e-31] [ 2.19020811e-09 1.26451724e-09 3.39203426e-31] [-2.19020811e-09 1.26451724e-09 3.39203426e-31] [-1.26342696e-09 2.05165851e-28 -7.29628270e-10] [ 6.31713480e-10 -1.09415984e-09 -7.29628270e-10] [ 6.31713480e-10 1.09415984e-09 -7.29628270e-10] [ 1.26342696e-09 -2.03438375e-28 -7.29628270e-10] [-6.31713480e-10 1.09415984e-09 -7.29628270e-10] [-6.31713480e-10 -1.09415984e-09 -7.29628270e-10] [ 6.31713480e-10 -1.09415984e-09 7.29628270e-10] [-1.26342696e-09 2.04590026e-28 7.29628270e-10] [ 6.31713480e-10 1.09415984e-09 7.29628270e-10] [-6.31713480e-10 1.09415984e-09 7.29628270e-10] [ 1.26342696e-09 -2.05741677e-28 7.29628270e-10] [-6.31713480e-10 -1.09415984e-09 7.29628270e-10] [-2.32685235e-25 -1.95574078e-09 5.87377554e-11] [ 1.69372120e-09 9.77870388e-10 5.87377554e-11] [-1.69372120e-09 9.77870388e-10 5.87377554e-11] [ 2.58900823e-26 1.95574078e-09 5.87377554e-11] [-1.69372120e-09 -9.77870388e-10 5.87377554e-11] [ 1.69372120e-09 -9.77870388e-10 5.87377554e-11] [-1.69372120e-09 -9.77870388e-10 -5.87377554e-11] [ 2.32685235e-25 1.95574078e-09 -5.87377554e-11] [ 1.69372120e-09 -9.77870388e-10 -5.87377554e-11] [ 1.69372120e-09 9.77870388e-10 -5.87377554e-11] [ 1.80905071e-25 -1.95574078e-09 -5.87377554e-11] [-1.69372120e-09 9.77870388e-10 -5.87377554e-11]] stress = [ 4.65832248e-11 4.65832248e-11 -1.17234574e-10 -1.47720224e-34 5.90443691e-35 1.22425241e-26] energy per atom = -4.545024133595483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0