element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 16:48:15 -65.731980 2.219779 BFGS: 1 16:48:15 -65.937777 2.105427 BFGS: 2 16:48:15 -66.236735 1.951452 BFGS: 3 16:48:15 -66.514243 1.810520 BFGS: 4 16:48:15 -66.772620 1.685212 BFGS: 5 16:48:15 -67.012385 1.559119 BFGS: 6 16:48:15 -67.233795 1.433874 BFGS: 7 16:48:15 -67.437151 1.310654 BFGS: 8 16:48:15 -67.622825 1.190762 BFGS: 9 16:48:15 -67.791229 1.077574 BFGS: 10 16:48:15 -67.942792 0.967336 BFGS: 11 16:48:15 -68.077948 0.859946 BFGS: 12 16:48:15 -68.197130 0.755321 BFGS: 13 16:48:15 -68.300761 0.653393 BFGS: 14 16:48:15 -68.389259 0.554100 BFGS: 15 16:48:15 -68.463034 0.457386 BFGS: 16 16:48:15 -68.522490 0.363198 BFGS: 17 16:48:15 -68.568022 0.271490 BFGS: 18 16:48:15 -68.600026 0.182218 BFGS: 19 16:48:15 -68.618896 0.095353 BFGS: 20 16:48:15 -68.625042 0.023357 BFGS: 21 16:48:15 -68.625067 0.025325 BFGS: 22 16:48:15 -68.625125 0.027173 BFGS: 23 16:48:15 -68.625184 0.026041 BFGS: 24 16:48:15 -68.625247 0.021814 BFGS: 25 16:48:15 -68.625311 0.019996 BFGS: 26 16:48:15 -68.625401 0.019681 BFGS: 27 16:48:15 -68.625513 0.013744 BFGS: 28 16:48:15 -68.625595 0.005941 BFGS: 29 16:48:15 -68.625620 0.002097 BFGS: 30 16:48:15 -68.625623 0.000728 BFGS: 31 16:48:15 -68.625623 0.000331 BFGS: 32 16:48:15 -68.625623 0.000161 BFGS: 33 16:48:15 -68.625623 0.000033 BFGS: 34 16:48:15 -68.625623 0.000013 BFGS: 35 16:48:15 -68.625623 0.000003 BFGS: 36 16:48:15 -68.625623 0.000001 BFGS: 37 16:48:15 -68.625623 0.000000 BFGS: 38 16:48:15 -68.625623 0.000000 BFGS: 39 16:48:15 -68.625623 0.000000 Minimization converged after 39 steps. Maximum force component: 3.5373641793512446e-09 eV/Angstrom Maximum stress component: 1.6625402705855555e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.16202567e-35 6.65349789e-35 1.87500000e-01] [0.00000000e+00 0.00000000e+00 6.87500000e-01] [0.00000000e+00 1.55809474e-35 8.12500000e-01] [0.00000000e+00 0.00000000e+00 3.12500000e-01] [3.33333333e-01 6.66666667e-01 5.20833333e-01] [6.66666667e-01 3.33333333e-01 2.08333334e-02] [6.66666667e-01 3.33333333e-01 4.79166667e-01] [3.33333333e-01 6.66666667e-01 9.79166667e-01] [3.33333333e-01 6.66666667e-01 6.45833333e-01] [6.66666667e-01 3.33333333e-01 1.45833333e-01] [6.66666667e-01 3.33333333e-01 3.54166667e-01] [3.33333333e-01 6.66666667e-01 8.54166667e-01]] cellpar = Cell([[2.73047572933976, 3.2899382572236874e-18, -6.0502304043537196e-33], [-1.36523786466988, 2.3646613460250743, -1.2100376317757423e-32], [-2.9765795407058005e-32, -8.592882284617145e-32, 13.376544586934445]]) forces = [[-1.57059988e-31 -3.88622685e-32 -3.53736418e-09] [-1.79497130e-31 2.27234720e-41 -3.53736418e-09] [-3.36557118e-32 5.82934028e-32 3.53736418e-09] [ 1.57059988e-31 3.88622685e-32 3.53736418e-09] [-8.97485648e-32 -1.55449074e-31 -1.96327943e-09] [ 2.24371412e-31 -3.88622685e-31 -1.96327943e-09] [ 8.97485648e-32 1.55449074e-31 1.96327943e-09] [-2.24371412e-31 3.88622685e-31 1.96327943e-09] [ 4.48742824e-32 7.77245371e-32 -1.53545732e-09] [ 1.00967135e-31 1.36017940e-31 -1.53545732e-09] [-3.14119977e-31 -7.77245371e-32 1.53545732e-09] [-2.46808553e-31 1.94311343e-31 1.53545732e-09]] stress = [-1.66254027e-10 -1.66254027e-10 1.08664546e-10 6.23487258e-33 3.59970525e-33 5.18260602e-26] energy per atom = -5.718801885242267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0