element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:30:58 -110.441392 7.7541 BFGS: 1 16:30:58 -111.652728 2.1963 BFGS: 2 16:30:58 -111.875514 2.0303 BFGS: 3 16:30:58 -111.961320 1.9255 BFGS: 4 16:30:58 -112.062537 1.7669 BFGS: 5 16:30:58 -112.152571 1.6086 BFGS: 6 16:30:58 -112.235576 1.4507 BFGS: 7 16:30:58 -112.312012 1.2938 BFGS: 8 16:30:58 -112.381711 1.1382 BFGS: 9 16:30:58 -112.444459 0.9842 BFGS: 10 16:30:58 -112.500125 0.8319 BFGS: 11 16:30:58 -112.548662 0.6816 BFGS: 12 16:30:58 -112.590100 0.5333 BFGS: 13 16:30:58 -112.624528 0.4688 BFGS: 14 16:30:58 -112.652097 0.4558 BFGS: 15 16:30:58 -112.673038 0.4404 BFGS: 16 16:30:58 -112.687745 0.4218 BFGS: 17 16:30:58 -112.697057 0.3978 BFGS: 18 16:30:58 -112.702475 0.3738 BFGS: 19 16:30:58 -112.710880 0.3363 BFGS: 20 16:30:58 -112.721688 0.3638 BFGS: 21 16:30:58 -112.734168 0.3683 BFGS: 22 16:30:58 -112.747673 0.3499 BFGS: 23 16:30:58 -112.761366 0.3122 BFGS: 24 16:30:58 -112.774260 0.2570 BFGS: 25 16:30:58 -112.785255 0.1855 BFGS: 26 16:30:58 -112.793180 0.1488 BFGS: 27 16:30:58 -112.796699 0.1365 BFGS: 28 16:30:58 -112.797024 0.1287 BFGS: 29 16:30:58 -112.798519 0.0708 BFGS: 30 16:30:58 -112.799129 0.0492 BFGS: 31 16:30:58 -112.799905 0.0213 BFGS: 32 16:30:58 -112.800080 0.0054 BFGS: 33 16:30:58 -112.800103 0.0015 BFGS: 34 16:30:58 -112.800103 0.0006 BFGS: 35 16:30:58 -112.800103 0.0004 BFGS: 36 16:30:58 -112.800103 0.0001 BFGS: 37 16:30:58 -112.800103 0.0000 BFGS: 38 16:30:58 -112.800103 0.0000 BFGS: 39 16:30:58 -112.800103 0.0000 BFGS: 40 16:30:58 -112.800103 0.0000 BFGS: 41 16:30:58 -112.800103 0.0000 Minimization converged after 41 steps. Maximum force component: 3.604034507463661e-09 eV/Angstrom Maximum stress component: 2.533910039729106e-10 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'] basis = [[0.25 0.25 0.16534748] [0.75 0.75 0.16534748] [0.75 0.25 0.83465252] [0.25 0.75 0.83465252] [0.75 0.75 0.83465252] [0.25 0.25 0.83465252] [0.25 0.75 0.16534748] [0.75 0.25 0.16534748] [1. 0.8476439 0.67802395] [1. 0.1523561 0.67802395] [1. 0.8476439 0.32197605] [1. 0.1523561 0.32197605] [0.5 0.3476439 0.67802395] [0.5 0.6523561 0.67802395] [0.5 0.3476439 0.32197605] [0.5 0.6523561 0.32197605]] cellpar = Cell([[4.897463916605354, 8.004063987518088e-37, 0.0], [-3.729154780867138e-36, 5.2855582464029895, 0.0], [0.0, 0.0, 4.4733915308949115]]) forces = [[ 3.62195420e-31 9.12093495e-31 2.89331457e-09] [ 3.01829517e-31 -1.04239257e-30 2.89331457e-09] [ 2.41463614e-31 -9.12093495e-31 -2.89331457e-09] [-9.05488551e-32 2.60598141e-31 -2.89331457e-09] [ 1.83861526e-67 -2.60598141e-31 -2.89331457e-09] [ 6.03659034e-31 1.95448606e-31 -2.89331457e-09] [-1.20731807e-31 6.51495354e-31 2.89331457e-09] [ 2.41463614e-31 -1.82418699e-30 2.89331457e-09] [-2.54277824e-45 3.60403451e-09 1.69099171e-09] [ 2.54277824e-45 -3.60403451e-09 1.69099171e-09] [-6.03659034e-32 3.60403451e-09 -1.69099171e-09] [ 2.54277824e-45 -3.60403451e-09 -1.69099171e-09] [-2.54277824e-45 3.60403451e-09 1.69099171e-09] [ 2.54277824e-45 -3.60403451e-09 1.69099171e-09] [-1.20731807e-31 3.60403451e-09 -1.69099171e-09] [ 2.54277824e-45 -3.60403451e-09 -1.69099171e-09]] stress = [ 2.53391004e-10 1.31417595e-10 -4.84773752e-11 0.00000000e+00 0.00000000e+00 -4.76165967e-34] energy per atom = -7.050006449644781 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:31:03 -104.813111 8.1076 BFGS: 1 16:31:03 -107.341345 4.0257 BFGS: 2 16:31:03 -108.682591 2.4055 BFGS: 3 16:31:03 -109.489725 1.0619 BFGS: 4 16:31:03 -109.681773 0.7863 BFGS: 5 16:31:03 -109.700264 0.7468 BFGS: 6 16:31:03 -109.741906 0.6482 BFGS: 7 16:31:03 -109.781749 0.5564 BFGS: 8 16:31:03 -109.819664 0.5526 BFGS: 9 16:31:03 -109.854537 0.5123 BFGS: 10 16:31:03 -109.884171 0.4197 BFGS: 11 16:31:03 -109.906346 0.2852 BFGS: 12 16:31:03 -109.919487 0.2159 BFGS: 13 16:31:03 -109.923796 0.2802 BFGS: 14 16:31:03 -109.926097 0.2859 BFGS: 15 16:31:03 -109.935506 0.2593 BFGS: 16 16:31:03 -109.944858 0.2464 BFGS: 17 16:31:03 -109.953548 0.2029 BFGS: 18 16:31:03 -109.957690 0.0806 BFGS: 19 16:31:03 -109.958234 0.0203 BFGS: 20 16:31:03 -109.958299 0.0023 BFGS: 21 16:31:03 -109.958300 0.0004 BFGS: 22 16:31:03 -109.958300 0.0001 BFGS: 23 16:31:03 -109.958300 0.0000 BFGS: 24 16:31:03 -109.958300 0.0000 BFGS: 25 16:31:03 -109.958300 0.0000 BFGS: 26 16:31:03 -109.958300 0.0000 BFGS: 27 16:31:03 -109.958300 0.0000 BFGS: 28 16:31:03 -109.958300 0.0000 BFGS: 29 16:31:03 -109.958300 0.0000 Minimization converged after 29 steps. Maximum force component: 3.619845152791347e-09 eV/Angstrom Maximum stress component: 2.0235232960440673e-10 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'] basis = [[2.50000000e-01 2.50000000e-01 1.09167042e-01] [7.50000000e-01 7.50000000e-01 1.09167042e-01] [7.50000000e-01 2.50000000e-01 8.90832958e-01] [2.50000000e-01 7.50000000e-01 8.90832958e-01] [7.50000000e-01 7.50000000e-01 8.90832958e-01] [2.50000000e-01 2.50000000e-01 8.90832958e-01] [2.50000000e-01 7.50000000e-01 1.09167042e-01] [7.50000000e-01 2.50000000e-01 1.09167042e-01] [9.03851199e-17 1.41767194e-01 7.94656374e-01] [9.03851199e-17 8.58232806e-01 7.94656374e-01] [9.03851199e-17 1.41767194e-01 2.05343626e-01] [9.03851199e-17 8.58232806e-01 2.05343626e-01] [5.00000000e-01 6.41767194e-01 7.94656374e-01] [5.00000000e-01 3.58232806e-01 7.94656374e-01] [5.00000000e-01 6.41767194e-01 2.05343626e-01] [5.00000000e-01 3.58232806e-01 2.05343626e-01]] cellpar = Cell([[4.857330616389858, 2.0767485618304415e-36, 0.0], [-1.289899627491765e-36, 5.279619947983721, 0.0], [0.0, 0.0, 6.79787443007736]]) forces = [[-2.39484889e-30 -6.01956147e-31 1.61921862e-09] [ 1.91587911e-30 -5.20610721e-31 1.61921862e-09] [-8.98068334e-31 2.60305361e-31 -1.61921862e-09] [-9.57939557e-31 7.80916082e-31 -1.61921862e-09] [ 3.95150067e-30 -1.04122144e-30 -1.61921862e-09] [-2.39484889e-30 6.83301572e-31 -1.61921862e-09] [ 1.91587911e-30 3.25381701e-31 1.61921862e-09] [-9.28003946e-31 7.80916082e-31 1.61921862e-09] [-8.84388831e-46 3.61984515e-09 9.37236441e-10] [ 8.84388831e-46 -3.61984515e-09 9.37236441e-10] [-8.84388831e-46 3.61984515e-09 -9.37236441e-10] [ 8.84388831e-46 -3.61984515e-09 -9.37236441e-10] [-8.84388831e-46 3.61984515e-09 9.37236441e-10] [ 8.84388831e-46 -3.61984515e-09 9.37236441e-10] [-8.84388831e-46 3.61984515e-09 -9.37236441e-10] [ 8.84388831e-46 -3.61984515e-09 -9.37236441e-10]] stress = [ 2.02352330e-10 -9.16330700e-11 4.89483492e-12 0.00000000e+00 0.00000000e+00 2.40320123e-34] energy per atom = -6.8723937786885605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1