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_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== 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 -110.413649 2.436312 BFGS: 1 09:44:48 -110.494687 2.252815 BFGS: 2 09:44:48 -110.606474 0.572200 BFGS: 3 09:44:48 -110.623410 0.533681 BFGS: 4 09:44:48 -110.669376 0.388048 BFGS: 5 09:44:48 -110.690500 0.281621 BFGS: 6 09:44:48 -110.698432 0.221335 BFGS: 7 09:44:48 -110.701062 0.195610 BFGS: 8 09:44:48 -110.704071 0.161069 BFGS: 9 09:44:48 -110.708087 0.185773 BFGS: 10 09:44:48 -110.711653 0.147293 BFGS: 11 09:44:48 -110.712928 0.053505 BFGS: 12 09:44:48 -110.713088 0.013966 BFGS: 13 09:44:48 -110.713100 0.012504 BFGS: 14 09:44:48 -110.713107 0.011340 BFGS: 15 09:44:48 -110.713128 0.007398 BFGS: 16 09:44:48 -110.713150 0.006009 BFGS: 17 09:44:48 -110.713164 0.003796 BFGS: 18 09:44:48 -110.713167 0.001148 BFGS: 19 09:44:48 -110.713167 0.000177 BFGS: 20 09:44:48 -110.713167 0.000058 BFGS: 21 09:44:48 -110.713167 0.000028 BFGS: 22 09:44:48 -110.713167 0.000024 BFGS: 23 09:44:48 -110.713167 0.000023 BFGS: 24 09:44:48 -110.713167 0.000024 BFGS: 25 09:44:48 -110.713167 0.000020 BFGS: 26 09:44:48 -110.713167 0.000009 BFGS: 27 09:44:48 -110.713167 0.000003 BFGS: 28 09:44:48 -110.713167 0.000000 BFGS: 29 09:44:48 -110.713167 0.000000 BFGS: 30 09:44:48 -110.713167 0.000000 BFGS: 31 09:44:48 -110.713167 0.000000 Minimization converged after 31 steps. Maximum force component: 2.7592823165223383e-09 eV/Angstrom Maximum stress component: 3.46741954300423e-11 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 = [[0.80459236 0.25 0.0630109 ] [0.69540764 0.75 0.5630109 ] [0.19540764 0.75 0.9369891 ] [0.30459236 0.25 0.4369891 ] [0.19131847 0.25 0.71145318] [0.30868153 0.75 0.21145318] [0.80868153 0.75 0.28854682] [0.69131847 0.25 0.78854682] [0.52122555 0.25 0.91286521] [0.97877445 0.75 0.41286521] [0.47877445 0.75 0.08713479] [0.02122555 0.25 0.58713479] [0.46498819 0.25 0.56634614] [0.03501181 0.75 0.06634614] [0.53501181 0.75 0.43365386] [0.96498819 0.25 0.93365386]] cellpar = Cell([[9.09388936503687, 3.267310164577008e-36, 0.0], [1.3142482561808288e-36, 2.558789112243295, 0.0], [0.0, 0.0, 4.170451902809151]]) forces = [[-9.83639281e-11 3.02779304e-30 -2.75928232e-09] [ 9.83639281e-11 -1.00926435e-30 -2.75928232e-09] [ 9.83639281e-11 -1.00926435e-30 2.75928232e-09] [-9.83639281e-11 3.02779304e-30 2.75928232e-09] [ 1.04136341e-09 3.74147642e-46 -2.58645085e-09] [-1.04136341e-09 -3.74147642e-46 -2.58645085e-09] [-1.04136341e-09 -3.74147642e-46 2.58645085e-09] [ 1.04136341e-09 3.74147642e-46 2.58645085e-09] [-2.40981242e-10 2.01852870e-30 -9.04645248e-11] [ 2.40981242e-10 2.01852870e-30 -9.04645248e-11] [ 2.40981242e-10 8.65812668e-47 9.04645248e-11] [-2.40981242e-10 -2.01852870e-30 9.04645248e-11] [-2.07301564e-09 -1.00926435e-30 1.22706789e-10] [ 2.07301564e-09 -1.00926435e-30 1.22706789e-10] [ 2.07301564e-09 1.00926435e-30 -1.22706789e-10] [-2.07301564e-09 -1.00926435e-30 -1.22706789e-10]] stress = [ 2.34435787e-11 -3.46741954e-11 3.10761463e-11 0.00000000e+00 0.00000000e+00 8.47532346e-33] energy per atom = -6.919572923884001 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0