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_2005_SiC__MO_903987585848_005 ==== 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 16:59:36 -110.413650 2.4363 BFGS: 1 16:59:36 -110.494688 2.2528 BFGS: 2 16:59:36 -110.606475 0.5722 BFGS: 3 16:59:36 -110.623411 0.5337 BFGS: 4 16:59:36 -110.669377 0.3880 BFGS: 5 16:59:36 -110.690501 0.2816 BFGS: 6 16:59:36 -110.698433 0.2213 BFGS: 7 16:59:36 -110.701063 0.1956 BFGS: 8 16:59:36 -110.704073 0.1611 BFGS: 9 16:59:36 -110.708088 0.1858 BFGS: 10 16:59:36 -110.711654 0.1473 BFGS: 11 16:59:36 -110.712930 0.0535 BFGS: 12 16:59:36 -110.713089 0.0140 BFGS: 13 16:59:36 -110.713101 0.0125 BFGS: 14 16:59:36 -110.713108 0.0113 BFGS: 15 16:59:36 -110.713129 0.0074 BFGS: 16 16:59:36 -110.713151 0.0060 BFGS: 17 16:59:36 -110.713165 0.0038 BFGS: 18 16:59:36 -110.713168 0.0011 BFGS: 19 16:59:36 -110.713168 0.0002 BFGS: 20 16:59:36 -110.713168 0.0001 BFGS: 21 16:59:36 -110.713168 0.0000 BFGS: 22 16:59:36 -110.713168 0.0000 BFGS: 23 16:59:36 -110.713168 0.0000 BFGS: 24 16:59:36 -110.713168 0.0000 BFGS: 25 16:59:36 -110.713168 0.0000 BFGS: 26 16:59:36 -110.713168 0.0000 BFGS: 27 16:59:36 -110.713168 0.0000 BFGS: 28 16:59:36 -110.713168 0.0000 BFGS: 29 16:59:36 -110.713168 0.0000 BFGS: 30 16:59:36 -110.713168 0.0000 BFGS: 31 16:59:36 -110.713168 0.0000 Minimization converged after 31 steps. Maximum force component: 2.759082379233391e-09 eV/Angstrom Maximum stress component: 3.467164090029462e-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([[9.09388935458868, 3.7021525747637804e-36, 0.0], [7.010775916353935e-37, 2.558789109233932, 0.0], [0.0, 0.0, 4.170451897851758]]) forces = [[-9.83823856e-11 -4.00517961e-47 -2.75908238e-09] [ 9.83823856e-11 -5.04632173e-31 -2.75908238e-09] [ 9.83823856e-11 4.00517961e-47 2.75908238e-09] [-9.83823856e-11 5.04632173e-31 2.75908238e-09] [ 1.04134461e-09 4.23934850e-46 -2.58627574e-09] [-1.04134461e-09 2.52316087e-31 -2.58627574e-09] [-1.04134461e-09 5.04632173e-31 2.58627574e-09] [ 1.04134461e-09 -2.52316087e-31 2.58627574e-09] [-2.41025949e-10 -5.04632173e-31 -9.05029246e-11] [ 2.41025949e-10 9.81224648e-47 -9.05029246e-11] [ 2.41025949e-10 5.04632173e-31 9.05029246e-11] [-2.41025949e-10 -9.81224648e-47 9.05029246e-11] [-2.07290023e-09 5.04632173e-31 1.22934579e-10] [ 2.07290023e-09 -5.04632173e-31 1.22934579e-10] [ 2.07290023e-09 -1.51389652e-30 -1.22934579e-10] [-2.07290023e-09 -8.43884570e-46 -1.22934579e-10]] stress = [ 2.34436520e-11 -3.46716409e-11 3.10805681e-11 0.00000000e+00 0.00000000e+00 2.11883087e-33] energy per atom = -6.919573001743892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0