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 16:40:03 -110.441392 7.754055 BFGS: 1 16:40:03 -111.652728 2.196310 BFGS: 2 16:40:03 -111.875514 2.030286 BFGS: 3 16:40:03 -111.961320 1.925504 BFGS: 4 16:40:03 -112.062537 1.766890 BFGS: 5 16:40:03 -112.152571 1.608581 BFGS: 6 16:40:04 -112.235576 1.450719 BFGS: 7 16:40:04 -112.312012 1.293808 BFGS: 8 16:40:04 -112.381711 1.138205 BFGS: 9 16:40:04 -112.444459 0.984175 BFGS: 10 16:40:05 -112.500125 0.831918 BFGS: 11 16:40:05 -112.548662 0.681584 BFGS: 12 16:40:05 -112.590100 0.533292 BFGS: 13 16:40:05 -112.624528 0.468833 BFGS: 14 16:40:06 -112.652097 0.455795 BFGS: 15 16:40:06 -112.673038 0.440414 BFGS: 16 16:40:06 -112.687745 0.421782 BFGS: 17 16:40:06 -112.697057 0.397782 BFGS: 18 16:40:06 -112.702475 0.373825 BFGS: 19 16:40:06 -112.710880 0.336280 BFGS: 20 16:40:06 -112.721688 0.363823 BFGS: 21 16:40:06 -112.734168 0.368254 BFGS: 22 16:40:06 -112.747673 0.349914 BFGS: 23 16:40:06 -112.761366 0.312152 BFGS: 24 16:40:06 -112.774260 0.256979 BFGS: 25 16:40:07 -112.785255 0.185501 BFGS: 26 16:40:07 -112.793180 0.148770 BFGS: 27 16:40:07 -112.796699 0.136491 BFGS: 28 16:40:07 -112.797024 0.128664 BFGS: 29 16:40:07 -112.798519 0.070780 BFGS: 30 16:40:07 -112.799129 0.049244 BFGS: 31 16:40:08 -112.799905 0.021317 BFGS: 32 16:40:08 -112.800080 0.005418 BFGS: 33 16:40:08 -112.800103 0.001529 BFGS: 34 16:40:08 -112.800103 0.000614 BFGS: 35 16:40:08 -112.800103 0.000355 BFGS: 36 16:40:09 -112.800103 0.000108 BFGS: 37 16:40:09 -112.800103 0.000015 BFGS: 38 16:40:09 -112.800103 0.000002 BFGS: 39 16:40:09 -112.800103 0.000000 BFGS: 40 16:40:09 -112.800103 0.000000 BFGS: 41 16:40:10 -112.800103 0.000000 Minimization converged after 41 steps. Maximum force component: 3.6040407914994534e-09 eV/Angstrom Maximum stress component: 2.533904709007501e-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, -3.079288325756989e-37, 0.0], [1.1762849055496847e-36, 5.2855582464029895, 0.0], [0.0, 0.0, 4.4733915308949115]]) forces = [[-2.41463614e-31 -6.51495354e-32 2.89328874e-09] [-2.41463614e-31 2.28023374e-31 2.89328874e-09] [-2.41463614e-31 9.77243030e-32 -2.89328874e-09] [-2.41463614e-31 1.51820636e-68 -2.89328874e-09] [-3.62195420e-31 -6.51495354e-32 -2.89328874e-09] [-1.20731807e-31 6.51495354e-32 -2.89328874e-09] [-1.20731807e-31 7.59103180e-69 2.89328874e-09] [-2.17482463e-68 -9.77243030e-32 2.89328874e-09] [ 8.02068312e-46 3.60404079e-09 1.69097420e-09] [-8.02068312e-46 -3.60404079e-09 1.69097420e-09] [ 8.02068312e-46 3.60404079e-09 -1.69097420e-09] [-8.02068312e-46 -3.60404079e-09 -1.69097420e-09] [ 8.02068312e-46 3.60404079e-09 1.69097420e-09] [-8.02068312e-46 -3.60404079e-09 1.69097420e-09] [ 8.02068312e-46 3.60404079e-09 -1.69097420e-09] [-8.02068312e-46 -3.60404079e-09 -1.69097420e-09]] stress = [ 2.53390471e-10 1.31417272e-10 -4.84778967e-11 0.00000000e+00 0.00000000e+00 1.90466387e-33] energy per atom = -7.050006449644777 =============================================== ==== 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 16:40:17 -104.813111 8.107608 BFGS: 1 16:40:17 -107.341345 4.025704 BFGS: 2 16:40:17 -108.682591 2.405465 BFGS: 3 16:40:18 -109.489725 1.061873 BFGS: 4 16:40:18 -109.681773 0.786342 BFGS: 5 16:40:18 -109.700264 0.746779 BFGS: 6 16:40:19 -109.741906 0.648230 BFGS: 7 16:40:19 -109.781749 0.556449 BFGS: 8 16:40:19 -109.819664 0.552621 BFGS: 9 16:40:19 -109.854537 0.512284 BFGS: 10 16:40:19 -109.884171 0.419704 BFGS: 11 16:40:20 -109.906346 0.285178 BFGS: 12 16:40:20 -109.919487 0.215912 BFGS: 13 16:40:20 -109.923796 0.280156 BFGS: 14 16:40:20 -109.926097 0.285862 BFGS: 15 16:40:20 -109.935506 0.259289 BFGS: 16 16:40:20 -109.944858 0.246401 BFGS: 17 16:40:21 -109.953548 0.202885 BFGS: 18 16:40:21 -109.957690 0.080570 BFGS: 19 16:40:21 -109.958234 0.020307 BFGS: 20 16:40:21 -109.958299 0.002312 BFGS: 21 16:40:21 -109.958300 0.000442 BFGS: 22 16:40:21 -109.958300 0.000093 BFGS: 23 16:40:22 -109.958300 0.000015 BFGS: 24 16:40:22 -109.958300 0.000004 BFGS: 25 16:40:22 -109.958300 0.000001 BFGS: 26 16:40:22 -109.958300 0.000000 BFGS: 27 16:40:22 -109.958300 0.000000 BFGS: 28 16:40:22 -109.958300 0.000000 BFGS: 29 16:40:22 -109.958300 0.000000 Minimization converged after 29 steps. Maximum force component: 3.619811337486045e-09 eV/Angstrom Maximum stress component: 2.0235123931817686e-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([[4.8573306163898575, 8.776913360864112e-37, 0.0], [-1.0474414312009783e-36, 5.27961994798372, 0.0], [0.0, 0.0, 6.797874430077444]]) forces = [[ 1.43690934e-30 -5.20610721e-31 1.61916550e-09] [-1.67639422e-30 5.20610721e-31 1.61916550e-09] [ 1.54928549e-67 -7.80916082e-31 -1.61916550e-09] [ 1.03285699e-67 -5.20610721e-31 -1.61916550e-09] [-1.07768200e-30 -1.94730857e-67 -1.61916550e-09] [ 4.78969778e-31 2.60305361e-31 -1.61916550e-09] [ 2.09549278e-31 5.20610721e-31 1.61916550e-09] [ 3.44259528e-31 5.20610721e-31 1.61916550e-09] [ 2.99356111e-32 3.61981134e-09 9.37211544e-10] [ 5.98712223e-32 -3.61981134e-09 9.37211544e-10] [-7.18146459e-46 3.61981134e-09 -9.37211544e-10] [ 7.18146459e-46 -3.61981134e-09 -9.37211544e-10] [-7.18146459e-46 3.61981134e-09 9.37211544e-10] [ 7.18146459e-46 -3.61981134e-09 9.37211544e-10] [-7.18146459e-46 3.61981134e-09 -9.37211544e-10] [ 7.18146459e-46 -3.61981134e-09 -9.37211544e-10]] stress = [ 2.02351239e-10 -9.16330850e-11 4.89474322e-12 0.00000000e+00 0.00000000e+00 -9.61280493e-34] energy per atom = -6.872393778688557 =============================================== 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