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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_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 09:39:59 -110.441392 7.754055 BFGS: 1 09:40:00 -111.652728 2.196310 BFGS: 2 09:40:00 -111.875514 2.030286 BFGS: 3 09:40:00 -111.961320 1.925504 BFGS: 4 09:40:00 -112.062537 1.766890 BFGS: 5 09:40:00 -112.152571 1.608581 BFGS: 6 09:40:00 -112.235576 1.450719 BFGS: 7 09:40:00 -112.312012 1.293808 BFGS: 8 09:40:00 -112.381711 1.138205 BFGS: 9 09:40:00 -112.444459 0.984175 BFGS: 10 09:40:00 -112.500125 0.831918 BFGS: 11 09:40:00 -112.548662 0.681584 BFGS: 12 09:40:00 -112.590100 0.533292 BFGS: 13 09:40:00 -112.624528 0.468833 BFGS: 14 09:40:00 -112.652097 0.455795 BFGS: 15 09:40:00 -112.673038 0.440414 BFGS: 16 09:40:00 -112.687745 0.421782 BFGS: 17 09:40:00 -112.697057 0.397782 BFGS: 18 09:40:00 -112.702475 0.373825 BFGS: 19 09:40:00 -112.710880 0.336280 BFGS: 20 09:40:00 -112.721688 0.363823 BFGS: 21 09:40:00 -112.734168 0.368254 BFGS: 22 09:40:00 -112.747673 0.349914 BFGS: 23 09:40:00 -112.761366 0.312152 BFGS: 24 09:40:00 -112.774260 0.256979 BFGS: 25 09:40:00 -112.785255 0.185501 BFGS: 26 09:40:00 -112.793180 0.148770 BFGS: 27 09:40:00 -112.796699 0.136491 BFGS: 28 09:40:00 -112.797024 0.128664 BFGS: 29 09:40:00 -112.798519 0.070780 BFGS: 30 09:40:00 -112.799129 0.049244 BFGS: 31 09:40:00 -112.799905 0.021317 BFGS: 32 09:40:00 -112.800080 0.005418 BFGS: 33 09:40:00 -112.800103 0.001529 BFGS: 34 09:40:00 -112.800103 0.000614 BFGS: 35 09:40:00 -112.800103 0.000355 BFGS: 36 09:40:00 -112.800103 0.000108 BFGS: 37 09:40:01 -112.800103 0.000015 BFGS: 38 09:40:01 -112.800103 0.000002 BFGS: 39 09:40:01 -112.800103 0.000000 BFGS: 40 09:40:01 -112.800103 0.000000 BFGS: 41 09:40:01 -112.800103 0.000000 Minimization converged after 41 steps. Maximum force component: 3.604039421935269e-09 eV/Angstrom Maximum stress component: 2.5339091576672574e-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, 1.1905558720389828e-36, 0.0], [-3.933340294906987e-36, 5.2855582464029895, 0.0], [0.0, 0.0, 4.4733915308949115]]) forces = [[ 1.20731807e-31 -1.14011687e-31 2.89333527e-09] [-4.82927227e-31 -5.21196283e-31 2.89333527e-09] [-3.62195420e-31 -2.60598141e-31 -2.89333527e-09] [ 1.81097710e-31 2.93172909e-31 -2.89333527e-09] [-3.62195420e-31 1.30299071e-31 -2.89333527e-09] [ 4.82927227e-31 1.17397873e-67 -2.89333527e-09] [-1.20731807e-31 5.37483667e-31 2.89333527e-09] [-2.41463614e-31 -6.51495354e-32 2.89333527e-09] [-6.50819896e-32 3.60403942e-09 1.69103106e-09] [ 6.03659034e-32 -3.60403942e-09 1.69103106e-09] [ 5.65930345e-33 3.60403942e-09 -1.69103106e-09] [ 1.50914759e-32 -3.60403942e-09 -1.69103106e-09] [-6.03659034e-32 3.60403942e-09 1.69103106e-09] [ 6.03659034e-32 -3.60403942e-09 1.69103106e-09] [-2.68200875e-45 3.60403942e-09 -1.69103106e-09] [ 2.68200875e-45 -3.60403942e-09 -1.69103106e-09]] stress = [ 2.53390916e-10 1.31417937e-10 -4.84778584e-11 0.00000000e+00 0.00000000e+00 -9.52331934e-34] energy per atom = -7.0500064496447825 =============================================== ==== 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 09:40:07 -104.813111 8.107608 BFGS: 1 09:40:07 -107.341345 4.025704 BFGS: 2 09:40:07 -108.682591 2.405465 BFGS: 3 09:40:07 -109.489725 1.061873 BFGS: 4 09:40:07 -109.681773 0.786342 BFGS: 5 09:40:07 -109.700264 0.746779 BFGS: 6 09:40:07 -109.741906 0.648230 BFGS: 7 09:40:07 -109.781749 0.556449 BFGS: 8 09:40:07 -109.819664 0.552621 BFGS: 9 09:40:07 -109.854537 0.512284 BFGS: 10 09:40:07 -109.884171 0.419704 BFGS: 11 09:40:07 -109.906346 0.285178 BFGS: 12 09:40:07 -109.919487 0.215912 BFGS: 13 09:40:07 -109.923796 0.280156 BFGS: 14 09:40:07 -109.926097 0.285862 BFGS: 15 09:40:07 -109.935506 0.259289 BFGS: 16 09:40:07 -109.944858 0.246401 BFGS: 17 09:40:07 -109.953548 0.202885 BFGS: 18 09:40:07 -109.957690 0.080570 BFGS: 19 09:40:07 -109.958234 0.020307 BFGS: 20 09:40:07 -109.958299 0.002312 BFGS: 21 09:40:07 -109.958300 0.000442 BFGS: 22 09:40:07 -109.958300 0.000093 BFGS: 23 09:40:07 -109.958300 0.000015 BFGS: 24 09:40:07 -109.958300 0.000004 BFGS: 25 09:40:07 -109.958300 0.000001 BFGS: 26 09:40:07 -109.958300 0.000000 BFGS: 27 09:40:07 -109.958300 0.000000 BFGS: 28 09:40:07 -109.958300 0.000000 BFGS: 29 09:40:07 -109.958300 0.000000 Minimization converged after 29 steps. Maximum force component: 3.6198423702948913e-09 eV/Angstrom Maximum stress component: 2.0235254358581604e-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, 7.49920533609821e-37, 0.0], [-8.422115137779632e-38, 5.279619947983719, 0.0], [0.0, 0.0, 6.79787443007736]]) forces = [[ 1.43690934e-30 -2.60305361e-30 1.61917395e-09] [-1.61652300e-30 -2.60305361e-31 1.61917395e-09] [ 1.07768200e-30 2.08244289e-30 -1.61917395e-09] [-9.57939557e-31 1.04122144e-30 -1.61917395e-09] [-1.91587911e-30 -1.04122144e-30 -1.61917395e-09] [ 1.43690934e-30 2.60305361e-31 -1.61917395e-09] [-9.57939557e-31 -3.12366433e-30 1.61917395e-09] [ 9.57939557e-31 -1.30152680e-30 1.61917395e-09] [-2.99356111e-32 3.61984237e-09 9.37220183e-10] [ 5.98712223e-32 -3.61984237e-09 9.37220183e-10] [-5.77441739e-47 3.61984237e-09 -9.37220183e-10] [-2.99356111e-32 -3.61984237e-09 -9.37220183e-10] [-5.77441739e-47 3.61984237e-09 9.37220183e-10] [ 5.77441739e-47 -3.61984237e-09 9.37220183e-10] [-5.77441739e-47 3.61984237e-09 -9.37220183e-10] [ 5.77441739e-47 -3.61984237e-09 -9.37220183e-10]] stress = [ 2.02352544e-10 -9.16335636e-11 4.89526289e-12 0.00000000e+00 0.00000000e+00 -4.80640246e-34] energy per atom = -6.872393778688558 =============================================== 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