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 13:45:37 -35.603943 1.3150 BFGS: 1 13:45:37 -35.644637 1.3733 BFGS: 2 13:45:37 -35.745647 1.4865 BFGS: 3 13:45:37 -35.842541 1.5771 BFGS: 4 13:45:37 -35.937414 1.6550 BFGS: 5 13:45:37 -36.031302 1.7250 BFGS: 6 13:45:37 -36.124793 1.7901 BFGS: 7 13:45:37 -36.218215 1.8515 BFGS: 8 13:45:37 -36.311468 1.9075 BFGS: 9 13:45:37 -36.402929 1.9563 BFGS: 10 13:45:37 -36.490221 1.9951 BFGS: 11 13:45:37 -36.576130 2.0254 BFGS: 12 13:45:37 -36.657720 2.0469 BFGS: 13 13:45:37 -36.738224 2.0633 BFGS: 14 13:45:37 -36.815352 2.0735 BFGS: 15 13:45:37 -36.891193 2.0800 BFGS: 16 13:45:37 -36.964786 2.0825 BFGS: 17 13:45:37 -37.036900 2.0818 BFGS: 18 13:45:37 -37.107502 2.0781 BFGS: 19 13:45:37 -37.176820 2.0716 BFGS: 20 13:45:37 -37.245039 2.0625 BFGS: 21 13:45:37 -37.312359 2.0506 BFGS: 22 13:45:37 -37.378993 2.0360 BFGS: 23 13:45:37 -37.445159 2.0184 BFGS: 24 13:45:37 -37.511083 1.9978 BFGS: 25 13:45:37 -37.576985 1.9739 BFGS: 26 13:45:37 -37.621501 1.1308 BFGS: 27 13:45:37 -37.665080 0.9528 BFGS: 28 13:45:37 -37.703843 0.6779 BFGS: 29 13:45:37 -37.775568 0.3372 BFGS: 30 13:45:37 -37.786748 0.4129 BFGS: 31 13:45:37 -37.786980 0.4086 BFGS: 32 13:45:37 -37.788116 0.3976 BFGS: 33 13:45:37 -37.790479 0.3785 BFGS: 34 13:45:37 -37.796329 0.3303 BFGS: 35 13:45:37 -37.807307 0.2473 BFGS: 36 13:45:37 -37.822180 0.3074 BFGS: 37 13:45:37 -37.832342 0.1816 BFGS: 38 13:45:37 -37.834697 0.0394 BFGS: 39 13:45:37 -37.834850 0.0028 BFGS: 40 13:45:37 -37.834853 0.0002 BFGS: 41 13:45:37 -37.834853 0.0000 BFGS: 42 13:45:37 -37.834853 0.0000 BFGS: 43 13:45:37 -37.834853 0.0000 BFGS: 44 13:45:37 -37.834853 0.0000 Minimization converged after 44 steps. Maximum force component: 4.58343180076426e-09 eV/Angstrom Maximum stress component: 2.953747617139854e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[4.70909335e-33 0.00000000e+00 3.18280694e-65] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.61750376e-01] [5.00000000e-01 1.89481712e-32 8.38249624e-01] [5.00000000e-01 0.00000000e+00 6.61750376e-01] [0.00000000e+00 5.00000000e-01 3.38249624e-01]] cellpar = Cell([[2.602035099878378, 1.0517313856431386e-36, -2.0398083226170665e-38], [-1.1640488500988603e-36, 2.602035099878378, -2.2417991240777076e-17], [2.9473195400533475e-38, -6.186016008426656e-17, 4.773430717619577]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.73920394e-68 -1.28290235e-31 1.10529230e-48] [ 1.60362794e-32 5.93981701e-26 -4.58343180e-09] [ 6.41451176e-32 -5.93978494e-26 4.58343180e-09] [-2.83000611e-47 5.93980418e-26 -4.58343180e-09] [ 2.83000611e-47 -5.93977852e-26 4.58343180e-09]] stress = [ 2.95374762e-10 2.95374762e-10 6.89286038e-11 3.59754227e-26 -3.91479427e-49 -9.87075435e-63] energy per atom = -6.305808787415085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0