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 17:44:43 35.805441 10.1343 BFGS: 1 17:44:43 27.593234 10.7731 BFGS: 2 17:44:43 19.065995 11.0073 BFGS: 3 17:44:43 10.517271 10.6637 BFGS: 4 17:44:43 2.446093 9.4505 BFGS: 5 17:44:43 -4.257605 6.8959 BFGS: 6 17:44:43 -8.132606 2.3205 BFGS: 7 17:44:43 -8.447147 1.3985 BFGS: 8 17:44:43 -8.546400 1.0631 BFGS: 9 17:44:43 -8.639649 0.9071 BFGS: 10 17:44:43 -8.774226 0.7768 BFGS: 11 17:44:43 -8.906866 0.7766 BFGS: 12 17:44:43 -9.038871 0.8535 BFGS: 13 17:44:43 -9.169911 0.8966 BFGS: 14 17:44:43 -9.299404 0.9172 BFGS: 15 17:44:43 -9.426775 0.9256 BFGS: 16 17:44:43 -9.551526 0.9245 BFGS: 17 17:44:43 -9.673268 0.9138 BFGS: 18 17:44:43 -9.791711 0.8962 BFGS: 19 17:44:43 -9.906663 0.8739 BFGS: 20 17:44:43 -10.018010 0.8482 BFGS: 21 17:44:43 -10.125704 0.8205 BFGS: 22 17:44:43 -10.229746 0.7916 BFGS: 23 17:44:43 -10.330925 0.7868 BFGS: 24 17:44:43 -10.435411 0.8794 BFGS: 25 17:44:43 -10.564710 1.1064 BFGS: 26 17:44:43 -10.767436 1.4983 BFGS: 27 17:44:43 -11.115458 1.6327 BFGS: 28 17:44:43 -11.321897 1.0562 BFGS: 29 17:44:43 -11.399508 0.8634 BFGS: 30 17:44:43 -11.472605 0.7251 BFGS: 31 17:44:43 -11.508522 0.6342 BFGS: 32 17:44:43 -11.558396 0.4460 BFGS: 33 17:44:43 -11.628085 0.5334 BFGS: 34 17:44:43 -11.818578 2.4648 BFGS: 35 17:44:43 -12.368856 2.0076 BFGS: 36 17:44:43 -12.352321 4.2037 BFGS: 37 17:44:43 -12.727806 2.1255 BFGS: 38 17:44:43 -12.872476 1.0830 BFGS: 39 17:44:43 -12.974406 0.7114 BFGS: 40 17:44:43 -13.023486 0.3241 BFGS: 41 17:44:43 -13.028703 0.1454 BFGS: 42 17:44:43 -13.028971 0.1357 BFGS: 43 17:44:43 -13.030337 0.0109 BFGS: 44 17:44:43 -13.030348 0.0011 BFGS: 45 17:44:43 -13.030348 0.0001 BFGS: 46 17:44:43 -13.030348 0.0000 BFGS: 47 17:44:43 -13.030348 0.0000 Minimization converged after 47 steps. Maximum force component: 3.3812040204731866e-09 eV/Angstrom Maximum stress component: 6.721519982326762e-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 = [[1.03993167e-01 1.03993167e-01 1.03993167e-01] [8.96006833e-01 8.96006833e-01 1.03993167e-01] [8.96006833e-01 1.03993167e-01 8.96006833e-01] [1.03993167e-01 8.96006833e-01 8.96006833e-01] [6.03993167e-01 6.03993167e-01 6.03993167e-01] [3.96006833e-01 3.96006833e-01 6.03993167e-01] [3.96006833e-01 6.03993167e-01 3.96006833e-01] [6.03993167e-01 3.96006833e-01 3.96006833e-01] [2.13924833e-01 5.18805564e-34 9.49437389e-34] [7.86075167e-01 3.41260936e-33 1.03323463e-33] [9.53788678e-34 2.13924833e-01 1.04009996e-33] [1.03081803e-33 7.86075167e-01 5.26168213e-33] [5.17650641e-34 1.56014993e-33 2.13924833e-01] [3.41342929e-33 0.00000000e+00 7.86075167e-01] [7.13924833e-01 5.00000000e-01 5.00000000e-01] [2.86075167e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.13924833e-01 5.00000000e-01] [5.00000000e-01 2.86075167e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.13924833e-01] [5.00000000e-01 5.00000000e-01 2.86075167e-01]] cellpar = Cell([[6.295704342344645, -5.518678597139706e-34, -4.3065643098592275e-33], [3.132128780141722e-32, 6.295704342344645, -5.989476307623193e-18], [-1.392821905297847e-32, -5.989476307623197e-18, 6.295704342344645]]) forces = [[-3.38120402e-09 -3.38120402e-09 -3.38120402e-09] [ 3.38120402e-09 3.38120402e-09 -3.38120402e-09] [ 3.38120402e-09 -3.38120402e-09 3.38120402e-09] [-3.38120402e-09 3.38120402e-09 3.38120402e-09] [-3.38120402e-09 -3.38120402e-09 -3.38120402e-09] [ 3.38120402e-09 3.38120402e-09 -3.38120402e-09] [ 3.38120402e-09 -3.38120402e-09 3.38120402e-09] [-3.38120402e-09 3.38120402e-09 3.38120402e-09] [ 1.73942490e-10 -5.17336982e-31 1.44854355e-30] [-1.73942490e-10 -8.27739171e-31 1.18985809e-43] [ 8.27739171e-31 1.73942490e-10 -1.66309529e-28] [-6.20804378e-31 -1.73942490e-10 1.64654051e-28] [-6.20804378e-31 -1.63619377e-28 1.73942490e-10] [-8.27739171e-31 1.65481790e-28 -1.73942490e-10] [ 1.73942490e-10 -6.20804378e-31 1.44854355e-30] [-1.73942490e-10 -8.27739171e-31 1.18985809e-43] [ 8.27739171e-31 1.73942490e-10 -1.66309529e-28] [-3.10402189e-31 -1.73942490e-10 1.64654051e-28] [-8.27739171e-31 -1.64033246e-28 1.73942490e-10] [-8.27739171e-31 1.65481790e-28 -1.73942490e-10]] stress = [ 6.72151998e-11 6.72151998e-11 6.72151998e-11 -2.62157180e-26 1.32684602e-32 -2.66147210e-48] energy per atom = -0.6515174214232305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0