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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== 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 15:15:45 -183.508355 0.7226 BFGS: 1 15:15:46 -183.562794 0.4732 BFGS: 2 15:15:46 -183.613976 0.3723 BFGS: 3 15:15:46 -183.625004 0.3685 BFGS: 4 15:15:46 -183.654618 0.3397 BFGS: 5 15:15:47 -183.669940 0.3145 BFGS: 6 15:15:47 -183.689733 0.2749 BFGS: 7 15:15:47 -183.705220 0.2390 BFGS: 8 15:15:47 -183.718139 0.2052 BFGS: 9 15:15:47 -183.728485 0.1760 BFGS: 10 15:15:47 -183.738940 0.1442 BFGS: 11 15:15:47 -183.749605 0.1177 BFGS: 12 15:15:47 -183.758589 0.1202 BFGS: 13 15:15:48 -183.763586 0.0905 BFGS: 14 15:15:48 -183.765771 0.0532 BFGS: 15 15:15:48 -183.766724 0.0537 BFGS: 16 15:15:48 -183.767130 0.0543 BFGS: 17 15:15:48 -183.767398 0.0538 BFGS: 18 15:15:48 -183.767764 0.0519 BFGS: 19 15:15:48 -183.768402 0.0476 BFGS: 20 15:15:48 -183.769414 0.0454 BFGS: 21 15:15:48 -183.770744 0.0626 BFGS: 22 15:15:48 -183.772281 0.0664 BFGS: 23 15:15:48 -183.774117 0.0551 BFGS: 24 15:15:48 -183.776350 0.0656 BFGS: 25 15:15:48 -183.778393 0.0549 BFGS: 26 15:15:48 -183.779383 0.0227 BFGS: 27 15:15:48 -183.779589 0.0074 BFGS: 28 15:15:49 -183.779610 0.0021 BFGS: 29 15:15:49 -183.779612 0.0011 BFGS: 30 15:15:49 -183.779612 0.0003 BFGS: 31 15:15:49 -183.779612 0.0001 BFGS: 32 15:15:49 -183.779612 0.0000 BFGS: 33 15:15:49 -183.779612 0.0000 BFGS: 34 15:15:49 -183.779612 0.0000 BFGS: 35 15:15:49 -183.779612 0.0000 BFGS: 36 15:15:50 -183.779612 0.0000 BFGS: 37 15:15:50 -183.779612 0.0000 BFGS: 38 15:15:50 -183.779612 0.0000 BFGS: 39 15:15:50 -183.779612 0.0000 Minimization converged after 39 steps. Maximum force component: 7.762656398756229e-09 eV/Angstrom Maximum stress component: 2.8548857365604745e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.13835852e-01] [6.66666663e-01 3.33333337e-01 6.13835852e-01] [6.66666663e-01 3.33333337e-01 3.86164148e-01] [3.33333330e-01 6.66666670e-01 3.86164148e-01] [7.62801098e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.62801105e-01 8.53915539e-36] [2.37198895e-01 2.37198902e-01 9.33539761e-37] [2.37198895e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.37198902e-01 3.48633540e-36] [7.62801098e-01 7.62801105e-01 0.00000000e+00] [8.66924483e-01 7.33848976e-01 5.00000000e-01] [2.66151024e-01 1.33075517e-01 5.00000000e-01] [8.66924483e-01 1.33075517e-01 5.00000000e-01] [1.33075510e-01 2.66151031e-01 5.00000000e-01] [7.33848969e-01 8.66924490e-01 5.00000000e-01] [1.33075510e-01 8.66924490e-01 5.00000000e-01] [3.80693473e-01 3.33333361e-09 8.14856752e-01] [9.99999997e-01 3.80693480e-01 8.14856752e-01] [6.19306520e-01 6.19306527e-01 8.14856752e-01] [6.19306520e-01 3.33333361e-09 8.14856752e-01] [9.99999997e-01 6.19306527e-01 8.14856752e-01] [3.80693473e-01 3.80693480e-01 8.14856752e-01] [9.99999997e-01 3.80693480e-01 1.85143248e-01] [3.80693473e-01 3.33333361e-09 1.85143248e-01] [6.19306520e-01 6.19306527e-01 1.85143248e-01] [9.99999997e-01 6.19306527e-01 1.85143248e-01] [6.19306520e-01 3.33333361e-09 1.85143248e-01] [3.80693473e-01 3.80693480e-01 1.85143248e-01] [7.90414378e-01 5.80828765e-01 6.88684381e-01] [4.19171235e-01 2.09585622e-01 6.88684381e-01] [7.90414378e-01 2.09585622e-01 6.88684381e-01] [2.09585616e-01 4.19171241e-01 6.88684381e-01] [5.80828759e-01 7.90414384e-01 6.88684381e-01] [2.09585616e-01 7.90414384e-01 6.88684381e-01] [5.80828759e-01 7.90414384e-01 3.11315619e-01] [2.09585616e-01 4.19171241e-01 3.11315619e-01] [2.09585616e-01 7.90414384e-01 3.11315619e-01] [4.19171235e-01 2.09585622e-01 3.11315619e-01] [7.90414378e-01 5.80828765e-01 3.11315619e-01] [7.90414378e-01 2.09585622e-01 3.11315619e-01]] cellpar = Cell([[10.181582766460554, 1.1787365090455199e-17, 3.519951392010878e-38], [-5.090791383230277, 8.817509326488684, 2.689825783056867e-37], [-2.2626100861228055e-36, -3.505899354387413e-36, 10.213367557170312]]) forces = [[ 1.04581414e-31 -4.70964839e-31 7.76265640e-09] [-3.34660525e-31 -2.66504157e-45 7.76265640e-09] [-8.36651312e-32 2.89824516e-31 -7.76265640e-09] [-2.09162828e-32 1.08684194e-31 -7.76265640e-09] [-2.79863364e-10 -3.24074305e-28 -9.67536639e-49] [ 1.39931682e-10 -2.42368783e-10 -7.39358221e-48] [ 1.39931682e-10 2.42368783e-10 8.36111885e-48] [ 2.79863364e-10 3.24001849e-28 9.67536639e-49] [-1.39931682e-10 2.42368783e-10 7.39358221e-48] [-1.39931682e-10 -2.42368783e-10 -8.36111885e-48] [ 1.27513880e-25 -6.00676079e-10 -1.95228774e-47] [ 5.20200744e-10 3.00338039e-10 1.15598637e-47] [-5.20200744e-10 3.00338039e-10 7.96301366e-48] [-6.17169440e-26 6.00676079e-10 1.95228774e-47] [-5.20200744e-10 -3.00338039e-10 -1.15598637e-47] [ 5.20200744e-10 -3.00338039e-10 -7.96301366e-48] [ 2.99561269e-11 3.46806398e-29 1.85003003e-09] [-1.49780635e-11 2.59427669e-11 1.85003003e-09] [-1.49780635e-11 -2.59427669e-11 1.85003003e-09] [-2.99561269e-11 -3.43183592e-29 1.85003003e-09] [ 1.49780635e-11 -2.59427669e-11 1.85003003e-09] [ 1.49780635e-11 2.59427669e-11 1.85003003e-09] [-1.49780635e-11 2.59427669e-11 -1.85003003e-09] [ 2.99561269e-11 3.44632715e-29 -1.85003003e-09] [-1.49780635e-11 -2.59427669e-11 -1.85003003e-09] [ 1.49780635e-11 -2.59427669e-11 -1.85003003e-09] [-2.99561269e-11 -3.47168679e-29 -1.85003003e-09] [ 1.49780635e-11 2.59427669e-11 -1.85003003e-09] [-4.40180857e-25 -2.12462218e-09 -2.09937415e-09] [ 1.83997678e-09 1.06231109e-09 -2.09937415e-09] [-1.83997678e-09 1.06231109e-09 -2.09937415e-09] [ 1.76993111e-25 2.12462218e-09 -2.09937415e-09] [-1.83997678e-09 -1.06231109e-09 -2.09937415e-09] [ 1.83997678e-09 -1.06231109e-09 -2.09937415e-09] [-1.83997678e-09 -1.06231109e-09 2.09937415e-09] [ 4.40180857e-25 2.12462218e-09 2.09937415e-09] [ 1.83997678e-09 -1.06231109e-09 2.09937415e-09] [ 1.83997678e-09 1.06231109e-09 2.09937415e-09] [-1.76993111e-25 -2.12462218e-09 2.09937415e-09] [-1.83997678e-09 1.06231109e-09 2.09937415e-09]] stress = [-2.85488574e-11 -2.85488574e-11 7.90632211e-13 2.73738300e-34 1.58042881e-34 8.66221705e-28] energy per atom = -4.5944902999088795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0