element(s): ['C', 'N'] AFLOW prototype label: AB2_oC12_36_a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.481', '2.5961306', '1.8476421', '0.88747', '0.22046', '0.92442', '0.5479', '0.73734', '0.67879'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0. 0.88747 0.22046] [0. 0.92442 0.5479 ] [0. 0.73734 0.67879]] spacegroup = 36 cell = [[2.481, 0, 0], [0, 6.441, 0], [0, 0, 4.584]] ========================================= Step Time Energy fmax BFGS: 0 13:30:53 -71.718319 2.4835 BFGS: 1 13:30:53 -72.136480 1.3791 BFGS: 2 13:30:53 -72.468897 1.5282 BFGS: 3 13:30:53 -72.698612 1.9031 BFGS: 4 13:30:53 -72.811067 2.0715 BFGS: 5 13:30:53 -72.911614 2.1707 BFGS: 6 13:30:53 -73.009244 2.2259 BFGS: 7 13:30:53 -73.112924 2.2454 BFGS: 8 13:30:53 -73.221144 2.2526 BFGS: 9 13:30:53 -73.331067 2.2545 BFGS: 10 13:30:53 -73.442074 2.2523 BFGS: 11 13:30:53 -73.553738 2.2463 BFGS: 12 13:30:53 -73.665700 2.2368 BFGS: 13 13:30:53 -73.777645 2.2242 BFGS: 14 13:30:53 -73.882858 2.3851 BFGS: 15 13:30:53 -74.001811 2.2501 BFGS: 16 13:30:53 -74.116986 2.2461 BFGS: 17 13:30:53 -74.230916 2.2117 BFGS: 18 13:30:53 -74.342979 2.1720 BFGS: 19 13:30:53 -74.453029 2.1254 BFGS: 20 13:30:53 -74.560904 2.0734 BFGS: 21 13:30:53 -74.666480 2.0169 BFGS: 22 13:30:53 -74.769656 1.9566 BFGS: 23 13:30:53 -74.870349 1.8929 BFGS: 24 13:30:53 -74.968493 1.8263 BFGS: 25 13:30:53 -75.064009 1.7572 BFGS: 26 13:30:53 -75.149444 1.6810 BFGS: 27 13:30:53 -75.244761 1.5042 BFGS: 28 13:30:53 -75.334471 1.3653 BFGS: 29 13:30:53 -75.416361 1.2636 BFGS: 30 13:30:53 -75.489702 1.1557 BFGS: 31 13:30:53 -75.565359 0.8924 BFGS: 32 13:30:53 -75.632340 0.7112 BFGS: 33 13:30:53 -75.684861 0.6513 BFGS: 34 13:30:53 -75.720271 0.6737 BFGS: 35 13:30:53 -75.741427 0.6733 BFGS: 36 13:30:53 -75.757521 0.6465 BFGS: 37 13:30:53 -75.788371 0.5687 BFGS: 38 13:30:53 -75.816341 0.4762 BFGS: 39 13:30:53 -75.840930 0.3811 BFGS: 40 13:30:53 -75.860293 0.3368 BFGS: 41 13:30:53 -75.872159 0.2149 BFGS: 42 13:30:53 -75.874576 0.0788 BFGS: 43 13:30:53 -75.874920 0.0486 BFGS: 44 13:30:53 -75.875097 0.0445 BFGS: 45 13:30:53 -75.875147 0.0409 BFGS: 46 13:30:53 -75.875280 0.0295 BFGS: 47 13:30:53 -75.875417 0.0273 BFGS: 48 13:30:53 -75.875545 0.0164 BFGS: 49 13:30:53 -75.875593 0.0109 BFGS: 50 13:30:53 -75.875604 0.0067 BFGS: 51 13:30:53 -75.875608 0.0051 BFGS: 52 13:30:53 -75.875615 0.0055 BFGS: 53 13:30:53 -75.875623 0.0046 BFGS: 54 13:30:53 -75.875629 0.0024 BFGS: 55 13:30:53 -75.875631 0.0010 BFGS: 56 13:30:53 -75.875631 0.0001 BFGS: 57 13:30:53 -75.875631 0.0000 BFGS: 58 13:30:53 -75.875631 0.0000 BFGS: 59 13:30:53 -75.875631 0.0000 BFGS: 60 13:30:53 -75.875631 0.0000 BFGS: 61 13:30:53 -75.875631 0.0000 BFGS: 62 13:30:53 -75.875631 0.0000 BFGS: 63 13:30:53 -75.875631 0.0000 BFGS: 64 13:30:53 -75.875631 0.0000 Minimization converged after 64 steps. Maximum force component: 3.664073062754209e-09 eV/Angstrom Maximum stress component: 5.925417339082454e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 8.66531126e-01 2.28098706e-01] [3.57816877e-35 1.33468874e-01 7.28098706e-01] [5.00000000e-01 3.66531126e-01 2.28098706e-01] [5.00000000e-01 6.33468874e-01 7.28098706e-01] [2.32199236e-36 8.94874091e-01 5.61386000e-01] [4.87793386e-36 1.05125909e-01 6.13859998e-02] [5.00000000e-01 3.94874091e-01 5.61386000e-01] [5.00000000e-01 6.05125909e-01 6.13859998e-02] [0.00000000e+00 7.59424544e-01 6.57665294e-01] [3.87031524e-36 2.40575456e-01 1.57665294e-01] [5.00000000e-01 2.59424544e-01 6.57665294e-01] [5.00000000e-01 7.40575456e-01 1.57665294e-01]] cellpar = Cell([2.5981256592272373, 5.470257113890251, 4.572919381553603]) forces = [[ 0.00000000e+00 1.88535769e-09 3.42030836e-09] [ 0.00000000e+00 -1.88535769e-09 3.42030836e-09] [ 6.40487425e-32 1.88535769e-09 3.42030836e-09] [ 0.00000000e+00 -1.88535769e-09 3.42030836e-09] [-1.28097485e-31 -7.69571465e-10 -8.12813206e-10] [ 6.40487425e-32 7.69571465e-10 -8.12813206e-10] [-1.28097485e-31 -7.69571465e-10 -8.12813206e-10] [ 6.40487425e-32 7.69571465e-10 -8.12813206e-10] [ 0.00000000e+00 3.66407306e-09 -2.60749375e-09] [ 1.28097485e-31 -3.66407306e-09 -2.60749375e-09] [ 0.00000000e+00 3.66407306e-09 -2.60749375e-09] [ 0.00000000e+00 -3.66407306e-09 -2.60749375e-09]] stress = [9.24152242e-11 4.15263242e-10 5.92541734e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.322969240745895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0