element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 15:16:52 -7.710414 3.946344 BFGS: 1 15:16:52 -9.461858 4.720712 BFGS: 2 15:16:52 -11.541499 5.588307 BFGS: 3 15:16:52 -13.982877 6.532239 BFGS: 4 15:16:52 -16.809276 7.516497 BFGS: 5 15:16:52 -20.024216 8.475718 BFGS: 6 15:16:52 -23.596983 9.300416 BFGS: 7 15:16:52 -27.441055 9.815840 BFGS: 8 15:16:52 -31.382383 9.751868 BFGS: 9 15:16:52 -35.113499 8.699978 BFGS: 10 15:16:52 -38.127600 6.048153 BFGS: 11 15:16:52 -39.617264 0.890342 BFGS: 12 15:16:52 -39.636860 0.335710 BFGS: 13 15:16:52 -39.639999 0.005509 Minimization stalled after 14 steps. Maximum force component: 0.0031950211760675513 eV/Angstrom Maximum stress component: 3.5190020058770797e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.99999953e-01 9.99999953e-01 9.99999953e-01] [5.00000047e-01 4.72784880e-08 4.99999953e-01] [4.72784880e-08 4.99999953e-01 5.00000047e-01] [4.99999953e-01 5.00000047e-01 4.72784880e-08] [4.72784880e-08 4.72784880e-08 4.72784880e-08] [4.99999953e-01 9.99999953e-01 5.00000047e-01] [9.99999953e-01 5.00000047e-01 4.99999953e-01] [5.00000047e-01 4.99999953e-01 9.99999953e-01]] cellpar = Cell([[5.860084725671975, -9.23407129741637e-36, 0.0], [-2.8717092782896316e-35, 5.860084725671975, 0.0], [0.0, 0.0, 5.860084725671975]]) forces = [[-0.00319502 -0.00319502 -0.00319502] [ 0.00319502 0.00319502 -0.00319502] [ 0.00319502 -0.00319502 0.00319502] [-0.00319502 0.00319502 0.00319502] [ 0.00319502 0.00319502 0.00319502] [-0.00319502 -0.00319502 0.00319502] [-0.00319502 0.00319502 -0.00319502] [ 0.00319502 -0.00319502 -0.00319502]] stress = [-3.51900201e-11 -3.51900201e-11 -3.51900201e-11 0.00000000e+00 0.00000000e+00 3.73887922e-36] energy per atom = -4.954999896039544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0