element(s): ['C', 'N'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.056', '0.092523766', '0.91221875', '0.99547365', '0.18592766', '0.82371183', '0.99079663', '0.26210555', '0.7509167', '0.98631112'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N'] representative atom coordinates = [[0.09252377 0.91221875 0.99547365] [0.18592766 0.82371183 0.99079663] [0.26210555 0.7509167 0.98631112]] spacegroup = 205 cell = [[11.056, 0, 0], [0, 11.056, 0], [0, 0, 11.056]] ========================================= Step Time Energy fmax BFGS: 0 16:03:49 -456.525216 17.919135 BFGS: 1 16:03:49 -480.139998 4.942446 BFGS: 2 16:03:49 -483.120772 1.551693 BFGS: 3 16:03:49 -483.518175 0.412674 BFGS: 4 16:03:49 -483.632907 0.529645 BFGS: 5 16:03:49 -483.757635 0.560800 BFGS: 6 16:03:49 -483.837674 0.401792 BFGS: 7 16:03:49 -483.901400 0.297574 BFGS: 8 16:03:49 -484.085380 0.917534 BFGS: 9 16:03:49 -484.372913 1.796916 BFGS: 10 16:03:49 -484.594314 2.426930 BFGS: 11 16:03:49 -484.753687 2.989244 BFGS: 12 16:03:49 -485.081254 3.508940 BFGS: 13 16:03:49 -485.577129 3.944404 BFGS: 14 16:03:49 -486.689225 3.934327 BFGS: 15 16:03:49 -487.896451 2.842726 BFGS: 16 16:03:50 -487.473008 1.837361 BFGS: 17 16:03:50 -488.685003 0.882667 BFGS: 18 16:03:50 -488.783733 0.896331 BFGS: 19 16:03:50 -488.997464 0.230029 BFGS: 20 16:03:50 -489.002617 0.234477 BFGS: 21 16:03:50 -488.999275 0.307812 BFGS: 22 16:03:50 -489.006652 0.030855 BFGS: 23 16:03:50 -489.006729 0.011232 BFGS: 24 16:03:50 -489.006766 0.007761 BFGS: 25 16:03:50 -489.007063 0.041489 BFGS: 26 16:03:50 -489.007789 0.092143 BFGS: 27 16:03:50 -489.010218 0.167167 BFGS: 28 16:03:50 -489.022180 0.172410 BFGS: 29 16:03:50 -488.996626 0.371206 BFGS: 30 16:03:50 -489.036532 0.040594 BFGS: 31 16:03:50 -489.039552 0.154181 BFGS: 32 16:03:50 -489.042063 0.231811 BFGS: 33 16:03:51 -489.045728 0.286036 BFGS: 34 16:03:51 -489.051762 0.305052 BFGS: 35 16:03:51 -489.064407 0.278944 BFGS: 36 16:03:51 -489.080436 0.212886 BFGS: 37 16:03:51 -489.096099 0.205030 BFGS: 38 16:03:51 -489.110969 0.216100 BFGS: 39 16:03:51 -489.124144 0.093167 BFGS: 40 16:03:51 -489.130395 0.239951 BFGS: 41 16:03:51 -489.135528 0.159071 BFGS: 42 16:03:51 -489.141088 0.102893 BFGS: 43 16:03:51 -489.146645 0.075638 BFGS: 44 16:03:51 -489.149721 0.093412 BFGS: 45 16:03:51 -489.148983 0.155281 BFGS: 46 16:03:51 -489.150959 0.011867 BFGS: 47 16:03:52 -489.151067 0.001903 BFGS: 48 16:03:52 -489.151093 0.004084 BFGS: 49 16:03:52 -489.151094 0.001344 BFGS: 50 16:03:52 -489.151094 0.000213 BFGS: 51 16:03:52 -489.151094 0.000108 BFGS: 52 16:03:52 -489.151094 0.000012 BFGS: 53 16:03:52 -489.151094 0.000001 BFGS: 54 16:03:52 -489.151094 0.000000 BFGS: 55 16:03:52 -489.151094 0.000000 Minimization converged after 55 steps. Maximum force component: 3.744329450682191e-09 eV/Angstrom Maximum stress component: 4.341393882090872e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.10085846 0.91890843 0.99751934] [0.39914154 0.08109157 0.49751934] [0.89914154 0.41890843 0.50248066] [0.60085846 0.58109157 0.00248066] [0.99751934 0.10085846 0.91890843] [0.49751934 0.39914154 0.08109157] [0.50248066 0.89914154 0.41890843] [0.00248066 0.60085846 0.58109157] [0.91890843 0.99751934 0.10085846] [0.08109157 0.49751934 0.39914154] [0.41890843 0.50248066 0.89914154] [0.58109157 0.00248066 0.60085846] [0.89914154 0.08109157 0.00248066] [0.60085846 0.91890843 0.50248066] [0.10085846 0.58109157 0.49751934] [0.39914154 0.41890843 0.99751934] [0.00248066 0.89914154 0.08109157] [0.50248066 0.60085846 0.91890843] [0.49751934 0.10085846 0.58109157] [0.99751934 0.39914154 0.41890843] [0.08109157 0.00248066 0.89914154] [0.91890843 0.50248066 0.60085846] [0.58109157 0.49751934 0.10085846] [0.41890843 0.99751934 0.39914154] [0.20776104 0.86117453 0.01091609] [0.29223896 0.13882547 0.51091609] [0.79223896 0.36117453 0.48908391] [0.70776104 0.63882547 0.98908391] [0.01091609 0.20776104 0.86117453] [0.51091609 0.29223896 0.13882547] [0.48908391 0.79223896 0.36117453] [0.98908391 0.70776104 0.63882547] [0.86117453 0.01091609 0.20776104] [0.13882547 0.51091609 0.29223896] [0.36117453 0.48908391 0.79223896] [0.63882547 0.98908391 0.70776104] [0.79223896 0.13882547 0.98908391] [0.70776104 0.86117453 0.48908391] [0.20776104 0.63882547 0.51091609] [0.29223896 0.36117453 0.01091609] [0.98908391 0.79223896 0.13882547] [0.48908391 0.70776104 0.86117453] [0.51091609 0.20776104 0.63882547] [0.01091609 0.29223896 0.36117453] [0.13882547 0.98908391 0.79223896] [0.86117453 0.48908391 0.70776104] [0.63882547 0.51091609 0.20776104] [0.36117453 0.01091609 0.29223896] [0.28534807 0.77052062 0.01393542] [0.21465193 0.22947938 0.51393542] [0.71465193 0.27052062 0.48606458] [0.78534807 0.72947938 0.98606458] [0.01393542 0.28534807 0.77052062] [0.51393542 0.21465193 0.22947938] [0.48606458 0.71465193 0.27052062] [0.98606458 0.78534807 0.72947938] [0.77052062 0.01393542 0.28534807] [0.22947938 0.51393542 0.21465193] [0.27052062 0.48606458 0.71465193] [0.72947938 0.98606458 0.78534807] [0.71465193 0.22947938 0.98606458] [0.78534807 0.77052062 0.48606458] [0.28534807 0.72947938 0.51393542] [0.21465193 0.27052062 0.01393542] [0.98606458 0.71465193 0.22947938] [0.48606458 0.78534807 0.77052062] [0.51393542 0.28534807 0.72947938] [0.01393542 0.21465193 0.27052062] [0.22947938 0.98606458 0.71465193] [0.77052062 0.48606458 0.78534807] [0.72947938 0.51393542 0.28534807] [0.27052062 0.01393542 0.21465193]] cellpar = Cell([[11.052115977685718, -5.6227359251596944e-36, 0.0], [-2.0325943740907366e-36, 11.052115977685718, 0.0], [0.0, 0.0, 11.052115977685718]]) forces = [[ 2.72575638e-10 -3.74432945e-09 -9.24723910e-10] [-2.72575638e-10 3.74432945e-09 -9.24723910e-10] [-2.72575638e-10 -3.74432945e-09 9.24723910e-10] [ 2.72575638e-10 3.74432945e-09 9.24723910e-10] [-9.24723910e-10 2.72575638e-10 -3.74432945e-09] [-9.24723910e-10 -2.72575638e-10 3.74432945e-09] [ 9.24723910e-10 -2.72575638e-10 -3.74432945e-09] [ 9.24723910e-10 2.72575638e-10 3.74432945e-09] [-3.74432945e-09 -9.24723910e-10 2.72575638e-10] [ 3.74432945e-09 -9.24723910e-10 -2.72575638e-10] [-3.74432945e-09 9.24723910e-10 -2.72575638e-10] [ 3.74432945e-09 9.24723910e-10 2.72575638e-10] [-2.72575638e-10 3.74432945e-09 9.24723910e-10] [ 2.72575638e-10 -3.74432945e-09 9.24723910e-10] [ 2.72575638e-10 3.74432945e-09 -9.24723910e-10] [-2.72575638e-10 -3.74432945e-09 -9.24723910e-10] [ 9.24723910e-10 -2.72575638e-10 3.74432945e-09] [ 9.24723910e-10 2.72575638e-10 -3.74432945e-09] [-9.24723910e-10 2.72575638e-10 3.74432945e-09] [-9.24723910e-10 -2.72575638e-10 -3.74432945e-09] [ 3.74432945e-09 9.24723910e-10 -2.72575638e-10] [-3.74432945e-09 9.24723910e-10 2.72575638e-10] [ 3.74432945e-09 -9.24723910e-10 2.72575638e-10] [-3.74432945e-09 -9.24723910e-10 -2.72575638e-10] [ 1.89247529e-09 1.01293714e-09 4.30574322e-10] [-1.89247529e-09 -1.01293714e-09 4.30574322e-10] [-1.89247529e-09 1.01293714e-09 -4.30574322e-10] [ 1.89247529e-09 -1.01293714e-09 -4.30574322e-10] [ 4.30574322e-10 1.89247529e-09 1.01293714e-09] [ 4.30574322e-10 -1.89247529e-09 -1.01293714e-09] [-4.30574322e-10 -1.89247529e-09 1.01293714e-09] [-4.30574322e-10 1.89247529e-09 -1.01293714e-09] [ 1.01293714e-09 4.30574322e-10 1.89247529e-09] [-1.01293714e-09 4.30574322e-10 -1.89247529e-09] [ 1.01293714e-09 -4.30574322e-10 -1.89247529e-09] [-1.01293714e-09 -4.30574322e-10 1.89247529e-09] [-1.89247529e-09 -1.01293714e-09 -4.30574322e-10] [ 1.89247529e-09 1.01293714e-09 -4.30574322e-10] [ 1.89247529e-09 -1.01293714e-09 4.30574322e-10] [-1.89247529e-09 1.01293714e-09 4.30574322e-10] [-4.30574322e-10 -1.89247529e-09 -1.01293714e-09] [-4.30574322e-10 1.89247529e-09 1.01293714e-09] [ 4.30574322e-10 1.89247529e-09 -1.01293714e-09] [ 4.30574322e-10 -1.89247529e-09 1.01293714e-09] [-1.01293714e-09 -4.30574322e-10 -1.89247529e-09] [ 1.01293714e-09 -4.30574322e-10 1.89247529e-09] [-1.01293714e-09 4.30574322e-10 1.89247529e-09] [ 1.01293714e-09 4.30574322e-10 -1.89247529e-09] [-1.51665088e-09 3.84076918e-10 -2.49878336e-10] [ 1.51665088e-09 -3.84076918e-10 -2.49878336e-10] [ 1.51665088e-09 3.84076918e-10 2.49878336e-10] [-1.51665088e-09 -3.84076918e-10 2.49878336e-10] [-2.49878336e-10 -1.51665088e-09 3.84076918e-10] [-2.49878336e-10 1.51665088e-09 -3.84076918e-10] [ 2.49878336e-10 1.51665088e-09 3.84076918e-10] [ 2.49878336e-10 -1.51665088e-09 -3.84076918e-10] [ 3.84076918e-10 -2.49878336e-10 -1.51665088e-09] [-3.84076918e-10 -2.49878336e-10 1.51665088e-09] [ 3.84076918e-10 2.49878336e-10 1.51665088e-09] [-3.84076918e-10 2.49878336e-10 -1.51665088e-09] [ 1.51665088e-09 -3.84076918e-10 2.49878336e-10] [-1.51665088e-09 3.84076918e-10 2.49878336e-10] [-1.51665088e-09 -3.84076918e-10 -2.49878336e-10] [ 1.51665088e-09 3.84076918e-10 -2.49878336e-10] [ 2.49878336e-10 1.51665088e-09 -3.84076918e-10] [ 2.49878336e-10 -1.51665088e-09 3.84076918e-10] [-2.49878336e-10 -1.51665088e-09 -3.84076918e-10] [-2.49878336e-10 1.51665088e-09 3.84076918e-10] [-3.84076918e-10 2.49878336e-10 1.51665088e-09] [ 3.84076918e-10 2.49878336e-10 -1.51665088e-09] [-3.84076918e-10 -2.49878336e-10 -1.51665088e-09] [ 3.84076918e-10 -2.49878336e-10 1.51665088e-09]] stress = [-4.34139388e-12 -4.34139388e-12 -4.34139388e-12 0.00000000e+00 0.00000000e+00 -2.15272380e-33] energy per atom = -6.793765200147515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0