element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 09:44:48 -113.416685 2.026821 BFGS: 1 09:44:48 -113.517818 1.024509 BFGS: 2 09:44:48 -113.566349 0.233317 BFGS: 3 09:44:48 -113.568698 0.133640 BFGS: 4 09:44:48 -113.569931 0.126174 BFGS: 5 09:44:48 -113.570935 0.112552 BFGS: 6 09:44:48 -113.572187 0.093548 BFGS: 7 09:44:48 -113.574304 0.126400 BFGS: 8 09:44:48 -113.575679 0.070298 BFGS: 9 09:44:48 -113.576099 0.034136 BFGS: 10 09:44:48 -113.576170 0.035690 BFGS: 11 09:44:48 -113.576208 0.033938 BFGS: 12 09:44:48 -113.576289 0.029409 BFGS: 13 09:44:48 -113.576389 0.021910 BFGS: 14 09:44:48 -113.576462 0.015374 BFGS: 15 09:44:48 -113.576496 0.010184 BFGS: 16 09:44:48 -113.576515 0.008662 BFGS: 17 09:44:48 -113.576536 0.009565 BFGS: 18 09:44:48 -113.576562 0.010178 BFGS: 19 09:44:48 -113.576578 0.006019 BFGS: 20 09:44:48 -113.576582 0.001490 BFGS: 21 09:44:48 -113.576583 0.001132 BFGS: 22 09:44:48 -113.576583 0.001083 BFGS: 23 09:44:48 -113.576583 0.000977 BFGS: 24 09:44:48 -113.576583 0.000850 BFGS: 25 09:44:48 -113.576583 0.000822 BFGS: 26 09:44:48 -113.576583 0.000506 BFGS: 27 09:44:48 -113.576583 0.000130 BFGS: 28 09:44:48 -113.576583 0.000015 BFGS: 29 09:44:48 -113.576583 0.000001 BFGS: 30 09:44:48 -113.576583 0.000000 BFGS: 31 09:44:48 -113.576583 0.000000 BFGS: 32 09:44:48 -113.576583 0.000000 BFGS: 33 09:44:48 -113.576583 0.000000 Minimization converged after 33 steps. Maximum force component: 4.941945103142943e-09 eV/Angstrom Maximum stress component: 4.4998413286329135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.80458858 0.25 0.0773605 ] [0.69541142 0.75 0.5773605 ] [0.19541142 0.75 0.9226395 ] [0.30458858 0.25 0.4226395 ] [0.1894813 0.25 0.70202553] [0.3105187 0.75 0.20202553] [0.8105187 0.75 0.29797447] [0.6894813 0.25 0.79797447] [0.52320487 0.25 0.91147238] [0.97679513 0.75 0.41147238] [0.47679513 0.75 0.08852762] [0.02320487 0.25 0.58852762] [0.4632456 0.25 0.56784521] [0.0367544 0.75 0.06784521] [0.5367544 0.75 0.43215479] [0.9632456 0.25 0.93215479]] cellpar = Cell([[9.072060089476471, 5.054293242266959e-37, 0.0], [2.979996051619461e-36, 2.533988752275111, 0.0], [0.0, 0.0, 4.1725902797694365]]) forces = [[-1.18326263e-09 1.43675585e-30 -4.94194510e-09] [ 1.18326263e-09 -9.99482330e-31 -4.94194510e-09] [ 1.18326263e-09 -1.49922350e-30 4.94194510e-09] [-1.18326263e-09 7.49611748e-31 4.94194510e-09] [-1.06703894e-09 -9.99482330e-31 -1.28197669e-09] [ 1.06703894e-09 -1.24935291e-30 -1.28197669e-09] [ 1.06703894e-09 3.74805874e-31 1.28197669e-09] [-1.06703894e-09 -9.99482330e-31 1.28197669e-09] [-1.84981053e-09 1.49922350e-30 1.91927717e-10] [ 1.84981053e-09 1.03058013e-46 1.91927717e-10] [ 1.84981053e-09 4.99741165e-31 -1.91927717e-10] [-1.84981053e-09 -1.03058013e-46 -1.91927717e-10] [-1.18194854e-09 -9.99482330e-31 2.43344234e-11] [ 1.18194854e-09 2.49870583e-31 2.43344234e-11] [ 1.18194854e-09 9.99482330e-31 -2.43344234e-11] [-1.18194854e-09 -2.49870583e-31 -2.43344234e-11]] stress = [-2.78557671e-11 4.49984133e-10 1.57286467e-11 0.00000000e+00 0.00000000e+00 7.40449383e-47] energy per atom = -7.098536456535164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0