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_AlbeNordlundAverback_2002_PtC__MO_500121566391_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 09:44:49 -114.403820 1.364705 BFGS: 1 09:44:49 -114.517939 0.523440 BFGS: 2 09:44:50 -114.532542 0.326256 BFGS: 3 09:44:50 -114.540258 0.327296 BFGS: 4 09:44:50 -114.545335 0.320649 BFGS: 5 09:44:50 -114.552778 0.289555 BFGS: 6 09:44:50 -114.564138 0.292069 BFGS: 7 09:44:50 -114.574502 0.277105 BFGS: 8 09:44:50 -114.581566 0.138064 BFGS: 9 09:44:50 -114.583457 0.108648 BFGS: 10 09:44:50 -114.584670 0.095077 BFGS: 11 09:44:50 -114.586111 0.092763 BFGS: 12 09:44:50 -114.587996 0.101916 BFGS: 13 09:44:50 -114.589411 0.062945 BFGS: 14 09:44:50 -114.590121 0.041764 BFGS: 15 09:44:50 -114.590418 0.026727 BFGS: 16 09:44:50 -114.590555 0.023790 BFGS: 17 09:44:50 -114.590608 0.020943 BFGS: 18 09:44:50 -114.590632 0.018053 BFGS: 19 09:44:50 -114.590660 0.013933 BFGS: 20 09:44:50 -114.590703 0.015085 BFGS: 21 09:44:50 -114.590742 0.011492 BFGS: 22 09:44:50 -114.590760 0.009387 BFGS: 23 09:44:50 -114.590764 0.008474 BFGS: 24 09:44:50 -114.590766 0.007779 BFGS: 25 09:44:50 -114.590771 0.006401 BFGS: 26 09:44:50 -114.590781 0.007618 BFGS: 27 09:44:50 -114.590797 0.008350 BFGS: 28 09:44:50 -114.590811 0.005437 BFGS: 29 09:44:50 -114.590816 0.001545 BFGS: 30 09:44:50 -114.590817 0.000177 BFGS: 31 09:44:50 -114.590817 0.000023 BFGS: 32 09:44:50 -114.590817 0.000005 BFGS: 33 09:44:50 -114.590817 0.000002 BFGS: 34 09:44:50 -114.590817 0.000000 BFGS: 35 09:44:50 -114.590817 0.000000 BFGS: 36 09:44:50 -114.590817 0.000000 Minimization converged after 36 steps. Maximum force component: 1.5925610413747295e-09 eV/Angstrom Maximum stress component: 1.2143160751054866e-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 = [[0.80351081 0.25 0.07619977] [0.69648919 0.75 0.57619977] [0.19648919 0.75 0.92380023] [0.30351081 0.25 0.42380023] [0.19150921 0.25 0.70134266] [0.30849079 0.75 0.20134266] [0.80849079 0.75 0.29865734] [0.69150921 0.25 0.79865734] [0.52250408 0.25 0.91189263] [0.97749592 0.75 0.41189263] [0.47749592 0.75 0.08810737] [0.02250408 0.25 0.58810737] [0.46365066 0.25 0.56293723] [0.03634934 0.75 0.06293723] [0.53634934 0.75 0.43706277] [0.96365066 0.25 0.93706277]] cellpar = Cell([[8.956581619683528, -1.39578579682317e-36, 0.0], [-1.4035124832136729e-36, 2.550425023489433, 0.0], [0.0, 0.0, 4.136555200981987]]) forces = [[-7.78697645e-10 1.21351556e-46 9.98974792e-11] [ 7.78697645e-10 5.02982648e-31 9.98974792e-11] [ 7.78697645e-10 2.51491324e-31 -9.98974792e-11] [-7.78697645e-10 3.77236986e-31 -9.98974792e-11] [-1.59256104e-09 2.48183311e-46 -6.74947896e-10] [ 1.59256104e-09 -1.41463870e-31 -6.74947896e-10] [ 1.59256104e-09 -2.48183311e-46 6.74947896e-10] [-1.59256104e-09 1.25745662e-31 6.74947896e-10] [ 5.62535428e-10 -7.54473972e-31 1.98735479e-10] [-5.62535428e-10 -1.00596530e-30 1.98735479e-10] [-5.62535428e-10 7.54473972e-31 -1.98735479e-10] [ 5.62535428e-10 1.00596530e-30 -1.98735479e-10] [-5.77555503e-11 9.00057413e-48 9.75935888e-10] [ 5.77555503e-11 5.02982648e-31 9.75935888e-10] [ 5.77555503e-11 2.01193059e-30 -9.75935888e-10] [-5.77555503e-11 -1.38320228e-30 -9.75935888e-10]] stress = [-9.18875412e-11 -1.21431608e-10 1.57101259e-11 0.00000000e+00 0.00000000e+00 -1.07918427e-33] energy per atom = -7.1619260358003665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0