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 14:22:10 -183.508355 0.722637 BFGS: 1 14:22:10 -183.562794 0.473213 BFGS: 2 14:22:10 -183.613976 0.372343 BFGS: 3 14:22:10 -183.625004 0.368493 BFGS: 4 14:22:10 -183.654618 0.339696 BFGS: 5 14:22:11 -183.669940 0.314478 BFGS: 6 14:22:11 -183.689733 0.274921 BFGS: 7 14:22:11 -183.705220 0.239043 BFGS: 8 14:22:11 -183.718139 0.205212 BFGS: 9 14:22:11 -183.728485 0.175963 BFGS: 10 14:22:11 -183.738940 0.144158 BFGS: 11 14:22:11 -183.749605 0.117655 BFGS: 12 14:22:11 -183.758589 0.120186 BFGS: 13 14:22:11 -183.763586 0.090502 BFGS: 14 14:22:11 -183.765771 0.053159 BFGS: 15 14:22:11 -183.766724 0.053698 BFGS: 16 14:22:11 -183.767130 0.054343 BFGS: 17 14:22:11 -183.767398 0.053822 BFGS: 18 14:22:11 -183.767764 0.051889 BFGS: 19 14:22:11 -183.768402 0.047648 BFGS: 20 14:22:11 -183.769414 0.045440 BFGS: 21 14:22:11 -183.770744 0.062557 BFGS: 22 14:22:11 -183.772281 0.066413 BFGS: 23 14:22:11 -183.774117 0.055090 BFGS: 24 14:22:11 -183.776350 0.065639 BFGS: 25 14:22:11 -183.778393 0.054900 BFGS: 26 14:22:11 -183.779383 0.022686 BFGS: 27 14:22:11 -183.779589 0.007403 BFGS: 28 14:22:12 -183.779610 0.002058 BFGS: 29 14:22:12 -183.779612 0.001118 BFGS: 30 14:22:12 -183.779612 0.000253 BFGS: 31 14:22:12 -183.779612 0.000053 BFGS: 32 14:22:12 -183.779612 0.000006 BFGS: 33 14:22:12 -183.779612 0.000001 BFGS: 34 14:22:12 -183.779612 0.000000 BFGS: 35 14:22:12 -183.779612 0.000000 BFGS: 36 14:22:12 -183.779612 0.000000 BFGS: 37 14:22:12 -183.779612 0.000000 BFGS: 38 14:22:12 -183.779612 0.000000 BFGS: 39 14:22:12 -183.779612 0.000000 Minimization converged after 39 steps. Maximum force component: 7.762703529458348e-09 eV/Angstrom Maximum stress component: 2.854794283236179e-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 1.56522602e-36] [2.37198895e-01 2.37198902e-01 0.00000000e+00] [2.37198895e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.37198902e-01 0.00000000e+00] [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([[10.18158276646056, 1.5755615933508884e-17, 2.7910063022374387e-37], [-5.09079138323028, 8.817509326488686, 1.537314887026725e-36], [2.8760940318880325e-36, 3.176221580040151e-36, 10.213367557170315]]) forces = [[-1.67330262e-31 -2.89824516e-31 7.76270353e-09] [-3.76493091e-31 3.62280645e-31 7.76270353e-09] [-4.60158222e-31 3.62280645e-31 -7.76270353e-09] [-1.00398157e-30 -2.89824516e-31 -7.76270353e-09] [-2.79833585e-10 -4.33176848e-28 -7.67088299e-48] [ 1.39916793e-10 -2.42342994e-10 -4.22520100e-47] [ 1.39916793e-10 2.42342994e-10 4.99228930e-47] [ 2.79833585e-10 4.32597199e-28 7.67088299e-48] [-1.39916793e-10 2.42342994e-10 4.22520100e-47] [-1.39916793e-10 -2.42342994e-10 -4.99228930e-47] [-8.82742813e-26 -6.00642126e-10 -2.09815791e-32] [ 5.20171340e-10 3.00321063e-10 2.09815791e-32] [-5.20171340e-10 3.00321063e-10 4.28543060e-47] [ 8.82742813e-26 6.00642126e-10 1.14226801e-46] [-5.20171340e-10 -3.00321063e-10 -7.13724946e-47] [ 5.20171340e-10 -3.00321063e-10 -4.28543060e-47] [ 2.99548993e-11 4.54846051e-29 1.85002737e-09] [-1.49774496e-11 2.59417037e-11 1.85002737e-09] [-1.49774496e-11 -2.59417037e-11 1.85002737e-09] [-2.99548993e-11 -4.59193418e-29 1.85002737e-09] [ 1.49774496e-11 -2.59417037e-11 1.85002737e-09] [ 1.49774496e-11 2.59417037e-11 1.85002737e-09] [-1.49774496e-11 2.59417037e-11 -1.85002737e-09] [ 2.99548993e-11 4.67888154e-29 -1.85002737e-09] [-1.49774496e-11 -2.59417037e-11 -1.85002737e-09] [ 1.49774496e-11 -2.59417037e-11 -1.85002737e-09] [-2.99548993e-11 -4.57744296e-29 -1.85002737e-09] [ 1.49774496e-11 2.59417037e-11 -1.85002737e-09] [ 1.88598297e-25 -2.12463097e-09 -2.09936624e-09] [ 1.83998439e-09 1.06231549e-09 -2.09936624e-09] [-1.83998439e-09 1.06231549e-09 -2.09936624e-09] [-6.02188603e-25 2.12463097e-09 -2.09936624e-09] [-1.83998439e-09 -1.06231549e-09 -2.09936624e-09] [ 1.83998439e-09 -1.06231549e-09 -2.09936624e-09] [-1.83998439e-09 -1.06231549e-09 2.09936624e-09] [ 7.45894490e-26 2.12463097e-09 2.09936624e-09] [ 1.83998439e-09 -1.06231549e-09 2.09936624e-09] [ 1.83998439e-09 1.06231549e-09 2.09936624e-09] [ 1.88598297e-25 -2.12463097e-09 2.09936624e-09] [-1.83998439e-09 1.06231549e-09 2.09936624e-09]] stress = [-2.85479428e-11 -2.85479428e-11 7.90852974e-13 3.64984400e-34 8.18038734e-48 1.30253552e-26] 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