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 16:26:27 -71.718319 2.483484 BFGS: 1 16:26:27 -72.136480 1.379122 BFGS: 2 16:26:27 -72.468897 1.528157 BFGS: 3 16:26:27 -72.698612 1.903086 BFGS: 4 16:26:27 -72.811067 2.071535 BFGS: 5 16:26:27 -72.911614 2.170721 BFGS: 6 16:26:28 -73.009244 2.225914 BFGS: 7 16:26:28 -73.112924 2.245366 BFGS: 8 16:26:28 -73.221144 2.252568 BFGS: 9 16:26:28 -73.331067 2.254520 BFGS: 10 16:26:28 -73.442074 2.252254 BFGS: 11 16:26:28 -73.553738 2.246253 BFGS: 12 16:26:28 -73.665700 2.236835 BFGS: 13 16:26:28 -73.777645 2.224229 BFGS: 14 16:26:28 -73.882858 2.385132 BFGS: 15 16:26:28 -74.001811 2.250057 BFGS: 16 16:26:28 -74.116986 2.246128 BFGS: 17 16:26:28 -74.230916 2.211734 BFGS: 18 16:26:29 -74.342979 2.172000 BFGS: 19 16:26:29 -74.453029 2.125362 BFGS: 20 16:26:29 -74.560904 2.073399 BFGS: 21 16:26:29 -74.666480 2.016919 BFGS: 22 16:26:29 -74.769656 1.956586 BFGS: 23 16:26:29 -74.870349 1.892914 BFGS: 24 16:26:29 -74.968493 1.826319 BFGS: 25 16:26:29 -75.064009 1.757153 BFGS: 26 16:26:29 -75.149444 1.681036 BFGS: 27 16:26:29 -75.244761 1.504175 BFGS: 28 16:26:29 -75.334471 1.365335 BFGS: 29 16:26:29 -75.416361 1.263635 BFGS: 30 16:26:30 -75.489702 1.155679 BFGS: 31 16:26:30 -75.565359 0.892427 BFGS: 32 16:26:30 -75.632340 0.711183 BFGS: 33 16:26:30 -75.684861 0.651284 BFGS: 34 16:26:30 -75.720271 0.673706 BFGS: 35 16:26:30 -75.741427 0.673296 BFGS: 36 16:26:30 -75.757521 0.646502 BFGS: 37 16:26:30 -75.788371 0.568699 BFGS: 38 16:26:30 -75.816341 0.476171 BFGS: 39 16:26:30 -75.840930 0.381144 BFGS: 40 16:26:30 -75.860293 0.336841 BFGS: 41 16:26:30 -75.872159 0.214879 BFGS: 42 16:26:30 -75.874576 0.078785 BFGS: 43 16:26:31 -75.874920 0.048608 BFGS: 44 16:26:31 -75.875097 0.044546 BFGS: 45 16:26:31 -75.875147 0.040866 BFGS: 46 16:26:31 -75.875280 0.029464 BFGS: 47 16:26:31 -75.875417 0.027304 BFGS: 48 16:26:31 -75.875545 0.016357 BFGS: 49 16:26:31 -75.875593 0.010879 BFGS: 50 16:26:31 -75.875604 0.006669 BFGS: 51 16:26:31 -75.875608 0.005070 BFGS: 52 16:26:31 -75.875615 0.005501 BFGS: 53 16:26:31 -75.875623 0.004589 BFGS: 54 16:26:31 -75.875629 0.002378 BFGS: 55 16:26:31 -75.875631 0.001000 BFGS: 56 16:26:32 -75.875631 0.000122 BFGS: 57 16:26:32 -75.875631 0.000034 BFGS: 58 16:26:32 -75.875631 0.000011 BFGS: 59 16:26:32 -75.875631 0.000003 BFGS: 60 16:26:32 -75.875631 0.000001 BFGS: 61 16:26:32 -75.875631 0.000000 BFGS: 62 16:26:32 -75.875631 0.000000 BFGS: 63 16:26:32 -75.875631 0.000000 BFGS: 64 16:26:32 -75.875631 0.000000 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