element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 15:45:10 35.805441 10.134320 BFGS: 1 15:45:10 27.593234 10.773138 BFGS: 2 15:45:10 19.065995 11.007337 BFGS: 3 15:45:10 10.517271 10.663662 BFGS: 4 15:45:10 2.446093 9.450492 BFGS: 5 15:45:10 -4.257605 6.895883 BFGS: 6 15:45:10 -8.132606 2.320469 BFGS: 7 15:45:10 -8.447147 1.398459 BFGS: 8 15:45:10 -8.546400 1.063070 BFGS: 9 15:45:10 -8.639649 0.907141 BFGS: 10 15:45:10 -8.774226 0.776781 BFGS: 11 15:45:10 -8.906866 0.776628 BFGS: 12 15:45:10 -9.038871 0.853526 BFGS: 13 15:45:10 -9.169911 0.896565 BFGS: 14 15:45:10 -9.299404 0.917194 BFGS: 15 15:45:11 -9.426775 0.925591 BFGS: 16 15:45:11 -9.551526 0.924526 BFGS: 17 15:45:11 -9.673268 0.913815 BFGS: 18 15:45:11 -9.791711 0.896236 BFGS: 19 15:45:11 -9.906663 0.873860 BFGS: 20 15:45:11 -10.018010 0.848229 BFGS: 21 15:45:11 -10.125704 0.820489 BFGS: 22 15:45:11 -10.229746 0.791578 BFGS: 23 15:45:11 -10.330925 0.786815 BFGS: 24 15:45:11 -10.435411 0.879378 BFGS: 25 15:45:11 -10.564710 1.106426 BFGS: 26 15:45:11 -10.767436 1.498316 BFGS: 27 15:45:11 -11.115458 1.632704 BFGS: 28 15:45:11 -11.321897 1.056230 BFGS: 29 15:45:11 -11.399508 0.863434 BFGS: 30 15:45:11 -11.472605 0.725088 BFGS: 31 15:45:11 -11.508522 0.634219 BFGS: 32 15:45:11 -11.558396 0.445954 BFGS: 33 15:45:11 -11.628085 0.533372 BFGS: 34 15:45:11 -11.818578 2.464794 BFGS: 35 15:45:11 -12.368856 2.007644 BFGS: 36 15:45:11 -12.352321 4.203700 BFGS: 37 15:45:11 -12.727806 2.125500 BFGS: 38 15:45:11 -12.872476 1.082956 BFGS: 39 15:45:11 -12.974406 0.711369 BFGS: 40 15:45:11 -13.023486 0.324137 BFGS: 41 15:45:11 -13.028703 0.145443 BFGS: 42 15:45:11 -13.028971 0.135694 BFGS: 43 15:45:11 -13.030337 0.010865 BFGS: 44 15:45:11 -13.030348 0.001122 BFGS: 45 15:45:11 -13.030348 0.000052 BFGS: 46 15:45:11 -13.030348 0.000001 BFGS: 47 15:45:11 -13.030348 0.000000 Minimization converged after 47 steps. Maximum force component: 3.3812230422943425e-09 eV/Angstrom Maximum stress component: 6.721603033165774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.10399317 0.10399317 0.10399317] [0.89600683 0.89600683 0.10399317] [0.89600683 0.10399317 0.89600683] [0.10399317 0.89600683 0.89600683] [0.60399317 0.60399317 0.60399317] [0.39600683 0.39600683 0.60399317] [0.39600683 0.60399317 0.39600683] [0.60399317 0.39600683 0.39600683] [0.21392483 0. 0. ] [0.78607517 0. 0. ] [0. 0.21392483 0. ] [0. 0.78607517 0. ] [0. 0. 0.21392483] [0. 0. 0.78607517] [0.71392483 0.5 0.5 ] [0.28607517 0.5 0.5 ] [0.5 0.71392483 0.5 ] [0.5 0.28607517 0.5 ] [0.5 0.5 0.71392483] [0.5 0.5 0.28607517]] cellpar = Cell([[6.29570434234489, 3.049945232829284e-32, -1.1830859368825535e-32], [-5.134868359875766e-32, 6.29570434234489, 1.5300964990849474e-17], [-1.318465363094792e-32, 1.5300964990849496e-17, 6.29570434234489]]) forces = [[-3.38122304e-09 -3.38122304e-09 -3.38122304e-09] [ 3.38122304e-09 3.38122304e-09 -3.38122304e-09] [ 3.38122304e-09 -3.38122304e-09 3.38122304e-09] [-3.38122304e-09 3.38122304e-09 3.38122304e-09] [-3.38122304e-09 -3.38122304e-09 -3.38122304e-09] [ 3.38122304e-09 3.38122304e-09 -3.38122304e-09] [ 3.38122304e-09 -3.38122304e-09 3.38122304e-09] [-3.38122304e-09 3.38122304e-09 3.38122304e-09] [ 1.73922247e-10 -6.20804378e-31 -1.15754150e-30] [-1.73922247e-10 -8.42561900e-43 8.27739171e-31] [-8.27739171e-31 1.73922247e-10 4.21869717e-28] [ 8.27739171e-31 -1.73922247e-10 -4.22904391e-28] [-7.50138624e-31 4.21869717e-28 1.73922247e-10] [ 3.64233207e-43 -4.21869717e-28 -1.73922247e-10] [ 1.73922247e-10 -9.31206567e-31 -5.17336982e-31] [-1.73922247e-10 -8.42561900e-43 8.27739171e-31] [-8.27739171e-31 1.73922247e-10 4.21869717e-28] [ 3.10402189e-31 -1.73922247e-10 -4.23628663e-28] [-5.17336982e-31 4.21766250e-28 1.73922247e-10] [ 3.64233207e-43 -4.21869717e-28 -1.73922247e-10]] stress = [6.72160303e-11 6.72160303e-11 6.72160303e-11 1.79113021e-26 1.28238643e-58 1.63550439e-58] energy per atom = -0.6515174214232295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0