element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:08 -3.852681 3.944038 BFGS: 1 18:00:08 -4.750143 4.726365 BFGS: 2 18:00:08 -5.812528 5.597251 BFGS: 3 18:00:08 -7.054482 6.537474 BFGS: 4 18:00:08 -8.485118 7.509037 BFGS: 5 18:00:08 -10.103466 8.445592 BFGS: 6 18:00:08 -11.891593 9.238685 BFGS: 7 18:00:08 -13.804420 9.718149 BFGS: 8 18:00:08 -15.754832 9.624279 BFGS: 9 18:00:08 -17.592764 8.566300 BFGS: 10 18:00:08 -19.074224 5.952760 BFGS: 11 18:00:08 -19.808272 0.895632 BFGS: 12 18:00:08 -19.818349 0.341121 BFGS: 13 18:00:08 -19.820000 0.005859 Minimization stalled after 14 steps. Maximum force component: 0.004199777155264426 eV/Angstrom Maximum stress component: 6.131493511087869e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[9.99999913e-01 9.99999913e-01 0.00000000e+00] [8.70097410e-08 8.70097410e-08 3.38278511e-33] [5.00000087e-01 4.99999913e-01 5.00000000e-01] [4.99999913e-01 5.00000087e-01 5.00000000e-01]] cellpar = Cell([[4.191028545555091, 1.9302226531136836e-35, -8.251311272707545e-41], [7.395999324283072e-36, 4.191028545555091, -2.7776723294280673e-21], [3.350384311358673e-38, -3.746823779751415e-21, 5.688099999999983]]) forces = [[-4.19977716e-03 -4.19977716e-03 2.78347061e-24] [ 4.19977716e-03 4.19977716e-03 -2.78347061e-24] [ 4.19977716e-03 -4.19977716e-03 2.78347061e-24] [-4.19977716e-03 4.19977716e-03 -2.78347061e-24]] stress = [-6.13149351e-11 -6.13149351e-11 -1.91780658e-47 3.42913896e-29 3.61155037e-49 4.04626654e-62] energy per atom = -4.954999880245829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0