element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:52 -41.267901 6.1192 BFGS: 1 16:42:52 -42.155186 3.3838 BFGS: 2 16:42:52 -42.468408 2.4886 BFGS: 3 16:42:52 -42.722776 2.1404 BFGS: 4 16:42:52 -42.933054 1.8965 BFGS: 5 16:42:52 -43.113314 1.6941 BFGS: 6 16:42:52 -43.269416 1.5126 BFGS: 7 16:42:52 -43.405278 1.3433 BFGS: 8 16:42:52 -43.523625 1.1822 BFGS: 9 16:42:52 -43.626352 1.0271 BFGS: 10 16:42:52 -43.714780 0.8770 BFGS: 11 16:42:52 -43.789848 0.7308 BFGS: 12 16:42:52 -43.852235 0.5881 BFGS: 13 16:42:52 -43.902439 0.5028 BFGS: 14 16:42:52 -43.940829 0.4766 BFGS: 15 16:42:52 -43.967669 0.4219 BFGS: 16 16:42:52 -43.983130 0.3260 BFGS: 17 16:42:52 -43.987590 0.2219 BFGS: 18 16:42:52 -43.989710 0.1334 BFGS: 19 16:42:52 -43.991775 0.0574 BFGS: 20 16:42:53 -43.992148 0.0529 BFGS: 21 16:42:53 -43.992233 0.0488 BFGS: 22 16:42:53 -43.992304 0.0458 BFGS: 23 16:42:53 -43.992520 0.0385 BFGS: 24 16:42:53 -43.992912 0.0382 BFGS: 25 16:42:53 -43.993539 0.0552 BFGS: 26 16:42:53 -43.994080 0.0455 BFGS: 27 16:42:53 -43.994289 0.0195 BFGS: 28 16:42:53 -43.994325 0.0165 BFGS: 29 16:42:53 -43.994338 0.0180 BFGS: 30 16:42:53 -43.994366 0.0196 BFGS: 31 16:42:53 -43.994422 0.0201 BFGS: 32 16:42:53 -43.994522 0.0264 BFGS: 33 16:42:53 -43.994638 0.0245 BFGS: 34 16:42:53 -43.994701 0.0115 BFGS: 35 16:42:53 -43.994714 0.0026 BFGS: 36 16:42:53 -43.994715 0.0003 BFGS: 37 16:42:53 -43.994715 0.0001 BFGS: 38 16:42:53 -43.994715 0.0000 BFGS: 39 16:42:53 -43.994715 0.0000 BFGS: 40 16:42:53 -43.994715 0.0000 BFGS: 41 16:42:53 -43.994715 0.0000 Minimization converged after 41 steps. Maximum force component: 7.403741619782526e-09 eV/Angstrom Maximum stress component: 7.465449786512567e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.92171446e-01 4.03293745e-35 9.97499262e-35] [4.07828554e-01 2.39360037e-35 0.00000000e+00] [9.21714460e-02 5.00000000e-01 9.51621911e-35] [9.07828554e-01 5.00000000e-01 0.00000000e+00] [6.93550706e-01 7.17054424e-37 5.00000000e-01] [3.06449294e-01 9.17255805e-37 5.00000000e-01] [1.93550706e-01 5.00000000e-01 5.00000000e-01] [8.06449294e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.583987998073638, 3.0882562288662516e-37, 0.0], [1.3006087844888518e-36, 2.739156574343233, 0.0], [0.0, 0.0, 2.755339967483684]]) forces = [[ 7.40374162e-09 4.22033894e-33 0.00000000e+00] [-7.40374162e-09 1.05508473e-33 0.00000000e+00] [ 7.40374162e-09 2.11016947e-33 0.00000000e+00] [-7.40374162e-09 3.16525420e-33 0.00000000e+00] [ 2.03975503e-09 3.37627115e-32 0.00000000e+00] [-2.03975503e-09 -3.37627115e-32 0.00000000e+00] [ 2.03975503e-09 3.37627115e-32 0.00000000e+00] [-2.03975503e-09 -1.68813557e-32 0.00000000e+00]] stress = [ 3.53139813e-10 7.46544979e-10 6.81686191e-10 0.00000000e+00 0.00000000e+00 -1.31583639e-46] energy per atom = -5.499339401147032 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0