element(s): ['C', 'N'] AFLOW prototype label: AB2_tI6_119_a_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4686', '2.426274', '0.1381395'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.1381395]] spacegroup = 119 cell = [[2.4686, 0, 0], [0, 2.4686, 0], [0, 0, 5.9895]] ========================================= Step Time Energy fmax BFGS: 0 12:12:26 -35.603943 1.314955 BFGS: 1 12:12:26 -35.644637 1.373299 BFGS: 2 12:12:26 -35.745647 1.486453 BFGS: 3 12:12:26 -35.842541 1.577093 BFGS: 4 12:12:26 -35.937414 1.654969 BFGS: 5 12:12:26 -36.031302 1.725048 BFGS: 6 12:12:26 -36.124793 1.790063 BFGS: 7 12:12:26 -36.218215 1.851475 BFGS: 8 12:12:26 -36.311468 1.907519 BFGS: 9 12:12:26 -36.402929 1.956257 BFGS: 10 12:12:26 -36.490221 1.995099 BFGS: 11 12:12:26 -36.576130 2.025401 BFGS: 12 12:12:26 -36.657720 2.046886 BFGS: 13 12:12:26 -36.738224 2.063306 BFGS: 14 12:12:26 -36.815352 2.073518 BFGS: 15 12:12:26 -36.891193 2.080038 BFGS: 16 12:12:26 -36.964786 2.082477 BFGS: 17 12:12:26 -37.036900 2.081784 BFGS: 18 12:12:26 -37.107502 2.078090 BFGS: 19 12:12:26 -37.176820 2.071619 BFGS: 20 12:12:26 -37.245039 2.062452 BFGS: 21 12:12:26 -37.312359 2.050593 BFGS: 22 12:12:26 -37.378993 2.035969 BFGS: 23 12:12:26 -37.445159 2.018447 BFGS: 24 12:12:26 -37.511083 1.997837 BFGS: 25 12:12:26 -37.576985 1.973900 BFGS: 26 12:12:26 -37.621501 1.130778 BFGS: 27 12:12:26 -37.665080 0.952797 BFGS: 28 12:12:26 -37.703843 0.677890 BFGS: 29 12:12:26 -37.775568 0.337155 BFGS: 30 12:12:26 -37.786748 0.412885 BFGS: 31 12:12:26 -37.786980 0.408579 BFGS: 32 12:12:26 -37.788116 0.397620 BFGS: 33 12:12:26 -37.790479 0.378542 BFGS: 34 12:12:26 -37.796329 0.330265 BFGS: 35 12:12:26 -37.807307 0.247260 BFGS: 36 12:12:26 -37.822180 0.307434 BFGS: 37 12:12:26 -37.832342 0.181602 BFGS: 38 12:12:26 -37.834697 0.039412 BFGS: 39 12:12:26 -37.834850 0.002808 BFGS: 40 12:12:26 -37.834853 0.000155 BFGS: 41 12:12:26 -37.834853 0.000016 BFGS: 42 12:12:26 -37.834853 0.000002 BFGS: 43 12:12:26 -37.834853 0.000000 BFGS: 44 12:12:26 -37.834853 0.000000 Minimization converged after 44 steps. Maximum force component: 4.583413593106657e-09 eV/Angstrom Maximum stress component: 2.953782793691358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[3.91923449e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.61750376e-01] [5.00000000e-01 0.00000000e+00 8.38249624e-01] [5.00000000e-01 1.18426070e-33 6.61750376e-01] [1.23674701e-32 5.00000000e-01 3.38249624e-01]] cellpar = Cell([[2.602035099878378, 3.47181444588999e-36, 1.934974297442303e-39], [2.7405023987311708e-36, 2.6020350998783783, -5.761680891982346e-18], [-3.204872347853826e-39, -1.529953862209439e-17, 4.773430717619582]]) forces = [[ 6.41451176e-32 8.55868340e-68 4.77007992e-71] [ 8.01813970e-32 1.06983542e-67 5.96259991e-71] [ 1.60362794e-32 1.46905061e-26 -4.58341359e-09] [ 1.60362794e-32 -1.46905061e-26 4.58341359e-09] [-1.75396806e-32 1.46905061e-26 -4.58341359e-09] [ 9.62176765e-32 -1.46905061e-26 4.58341359e-09]] stress = [ 2.95378279e-10 2.95378279e-10 6.89393904e-11 1.18337735e-27 -4.96188495e-34 -1.34755533e-51] energy per atom = -6.305808787415081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0