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 15:25:51 -65.731980 2.219779 BFGS: 1 15:25:51 -65.937777 2.105427 BFGS: 2 15:25:51 -66.236735 1.951452 BFGS: 3 15:25:51 -66.514243 1.810520 BFGS: 4 15:25:51 -66.772620 1.685212 BFGS: 5 15:25:51 -67.012385 1.559119 BFGS: 6 15:25:51 -67.233795 1.433874 BFGS: 7 15:25:51 -67.437151 1.310654 BFGS: 8 15:25:51 -67.622825 1.190762 BFGS: 9 15:25:51 -67.791229 1.077574 BFGS: 10 15:25:51 -67.942792 0.967336 BFGS: 11 15:25:51 -68.077948 0.859946 BFGS: 12 15:25:51 -68.197130 0.755321 BFGS: 13 15:25:51 -68.300761 0.653393 BFGS: 14 15:25:51 -68.389259 0.554100 BFGS: 15 15:25:51 -68.463034 0.457386 BFGS: 16 15:25:51 -68.522490 0.363198 BFGS: 17 15:25:51 -68.568022 0.271490 BFGS: 18 15:25:51 -68.600026 0.182218 BFGS: 19 15:25:51 -68.618896 0.095353 BFGS: 20 15:25:51 -68.625042 0.023357 BFGS: 21 15:25:51 -68.625067 0.025325 BFGS: 22 15:25:51 -68.625125 0.027173 BFGS: 23 15:25:51 -68.625184 0.026041 BFGS: 24 15:25:51 -68.625247 0.021814 BFGS: 25 15:25:51 -68.625311 0.019996 BFGS: 26 15:25:51 -68.625401 0.019681 BFGS: 27 15:25:51 -68.625513 0.013744 BFGS: 28 15:25:51 -68.625595 0.005941 BFGS: 29 15:25:51 -68.625620 0.002097 BFGS: 30 15:25:51 -68.625623 0.000728 BFGS: 31 15:25:51 -68.625623 0.000331 BFGS: 32 15:25:51 -68.625623 0.000161 BFGS: 33 15:25:51 -68.625623 0.000033 BFGS: 34 15:25:51 -68.625623 0.000013 BFGS: 35 15:25:51 -68.625623 0.000003 BFGS: 36 15:25:51 -68.625623 0.000001 BFGS: 37 15:25:51 -68.625623 0.000000 BFGS: 38 15:25:51 -68.625623 0.000000 BFGS: 39 15:25:51 -68.625623 0.000000 Minimization converged after 39 steps. Maximum force component: 3.5373962647966563e-09 eV/Angstrom Maximum stress component: 1.662547558843145e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.93551832e-35 9.66121688e-35 1.87500000e-01] [0.00000000e+00 0.00000000e+00 6.87500000e-01] [5.17398943e-36 3.88867693e-35 8.12500000e-01] [0.00000000e+00 6.33727788e-35 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([[2.7304757293397577, 1.8987853240739478e-17, -4.2301266828993535e-34], [-1.3652378646698788, 2.3646613460250743, -8.460477001050116e-34], [-2.0810238602214105e-33, -6.004726851444168e-33, 13.37654458693444]]) forces = [[ 7.85299942e-32 -1.36017940e-31 -3.53739626e-09] [-1.70752071e-31 2.18026726e-31 -3.53739626e-09] [-1.34622847e-31 7.77245371e-32 3.53739626e-09] [-1.79497130e-31 -1.58793737e-42 3.53739626e-09] [ 8.97485648e-32 1.55449074e-31 -1.96327232e-09] [ 2.80464265e-31 -1.74880208e-31 -1.96327232e-09] [ 6.28239954e-31 -1.55449074e-31 1.96327232e-09] [-2.69245694e-31 1.55449074e-31 1.96327232e-09] [-4.48742824e-32 7.77245371e-32 -1.53542712e-09] [ 7.43230302e-32 -5.10067275e-32 -1.53542712e-09] [ 2.24371412e-31 -3.88622685e-32 1.53542712e-09] [-1.79497130e-31 -6.89254021e-43 1.53542712e-09]] stress = [-1.66254756e-10 -1.66254756e-10 1.08663064e-10 -1.03914531e-33 1.18755387e-41 -2.04097783e-26] energy per atom = -5.718801885242269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0