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 21:02:19 35.805441 10.134320 BFGS: 1 21:02:19 27.593234 10.773138 BFGS: 2 21:02:19 19.065995 11.007337 BFGS: 3 21:02:19 10.517271 10.663662 BFGS: 4 21:02:19 2.446093 9.450492 BFGS: 5 21:02:19 -4.257605 6.895883 BFGS: 6 21:02:19 -8.132606 2.320469 BFGS: 7 21:02:19 -8.447147 1.398459 BFGS: 8 21:02:19 -8.546400 1.063070 BFGS: 9 21:02:19 -8.639649 0.907141 BFGS: 10 21:02:19 -8.774226 0.776781 BFGS: 11 21:02:19 -8.906866 0.776628 BFGS: 12 21:02:19 -9.038871 0.853526 BFGS: 13 21:02:19 -9.169911 0.896565 BFGS: 14 21:02:19 -9.299404 0.917194 BFGS: 15 21:02:19 -9.426775 0.925591 BFGS: 16 21:02:19 -9.551526 0.924526 BFGS: 17 21:02:19 -9.673268 0.913815 BFGS: 18 21:02:19 -9.791711 0.896236 BFGS: 19 21:02:19 -9.906663 0.873860 BFGS: 20 21:02:19 -10.018010 0.848229 BFGS: 21 21:02:19 -10.125704 0.820489 BFGS: 22 21:02:19 -10.229746 0.791578 BFGS: 23 21:02:19 -10.330925 0.786815 BFGS: 24 21:02:19 -10.435411 0.879378 BFGS: 25 21:02:19 -10.564710 1.106426 BFGS: 26 21:02:19 -10.767436 1.498316 BFGS: 27 21:02:19 -11.115458 1.632704 BFGS: 28 21:02:19 -11.321897 1.056230 BFGS: 29 21:02:19 -11.399508 0.863434 BFGS: 30 21:02:19 -11.472605 0.725088 BFGS: 31 21:02:19 -11.508522 0.634219 BFGS: 32 21:02:19 -11.558396 0.445954 BFGS: 33 21:02:19 -11.628085 0.533372 BFGS: 34 21:02:19 -11.818578 2.464794 BFGS: 35 21:02:20 -12.368856 2.007644 BFGS: 36 21:02:20 -12.352321 4.203700 BFGS: 37 21:02:20 -12.727806 2.125500 BFGS: 38 21:02:20 -12.872476 1.082956 BFGS: 39 21:02:20 -12.974406 0.711369 BFGS: 40 21:02:20 -13.023486 0.324137 BFGS: 41 21:02:20 -13.028703 0.145443 BFGS: 42 21:02:20 -13.028971 0.135694 BFGS: 43 21:02:20 -13.030337 0.010865 BFGS: 44 21:02:20 -13.030348 0.001122 BFGS: 45 21:02:20 -13.030348 0.000052 BFGS: 46 21:02:20 -13.030348 0.000001 BFGS: 47 21:02:20 -13.030348 0.000000 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