element(s): ['N'] AFLOW prototype label: A_cI8_199_a Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8018', '0.66473467'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.16473467 0.16473467 0.16473467]] spacegroup = 199 cell = [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]] ========================================= Step Time Energy fmax BFGS: 0 18:19:30 22.868001 1.1446 BFGS: 1 18:19:30 22.789151 1.1839 BFGS: 2 18:19:30 22.547828 1.2811 BFGS: 3 18:19:30 22.311334 1.3463 BFGS: 4 18:19:30 22.083099 1.3819 BFGS: 5 18:19:30 21.866897 1.3894 BFGS: 6 18:19:30 21.665095 1.3707 BFGS: 7 18:19:30 21.478939 1.3274 BFGS: 8 18:19:30 21.308779 1.2615 BFGS: 9 18:19:30 21.154133 1.1748 BFGS: 10 18:19:30 21.013547 1.0699 BFGS: 11 18:19:30 20.884286 0.9500 BFGS: 12 18:19:30 20.761982 1.0255 BFGS: 13 18:19:30 20.640648 1.1961 BFGS: 14 18:19:30 20.513604 1.3799 BFGS: 15 18:19:30 20.375352 1.5774 BFGS: 16 18:19:30 20.223297 1.7874 BFGS: 17 18:19:30 20.058206 2.0082 BFGS: 18 18:19:30 19.883629 2.2385 BFGS: 19 18:19:30 19.704867 2.4791 BFGS: 20 18:19:30 19.525741 2.7309 BFGS: 21 18:19:30 19.346479 2.9934 BFGS: 22 18:19:30 19.167311 3.2663 BFGS: 23 18:19:30 18.988494 3.5490 BFGS: 24 18:19:30 18.810323 3.8411 BFGS: 25 18:19:30 18.633136 4.1419 BFGS: 26 18:19:30 18.457311 4.4512 BFGS: 27 18:19:30 18.283272 4.7684 BFGS: 28 18:19:30 18.111485 5.0932 BFGS: 29 18:19:30 17.942454 5.4251 BFGS: 30 18:19:30 17.776720 5.7638 BFGS: 31 18:19:30 17.614850 6.1090 BFGS: 32 18:19:30 17.457433 6.4603 BFGS: 33 18:19:30 17.305064 6.8175 BFGS: 34 18:19:30 17.158329 7.1801 BFGS: 35 18:19:30 17.017781 7.5479 BFGS: 36 18:19:30 16.883913 7.9203 BFGS: 37 18:19:30 16.757115 8.2967 BFGS: 38 18:19:30 16.637616 8.6762 BFGS: 39 18:19:30 16.548357 5.8531 BFGS: 40 18:19:30 16.557879 8.7795 BFGS: 41 18:19:30 16.509636 8.7627 BFGS: 42 18:19:30 21.341219 127.7246 BFGS: 43 18:19:30 16.246351 6.0027 BFGS: 44 18:19:30 16.086237 5.4704 BFGS: 45 18:19:30 15.624799 3.7301 BFGS: 46 18:19:30 15.295887 2.1630 BFGS: 47 18:19:30 15.083100 1.0603 BFGS: 48 18:19:30 14.971015 0.4446 BFGS: 49 18:19:30 14.944418 0.6340 BFGS: 50 18:19:30 14.943701 0.5125 BFGS: 51 18:19:30 14.943457 0.3183 BFGS: 52 18:19:30 14.943313 0.0758 BFGS: 53 18:19:30 14.943295 0.0030 BFGS: 54 18:19:30 14.943295 0.0017 BFGS: 55 18:19:30 14.943295 0.0002 BFGS: 56 18:19:30 14.943295 0.0000 BFGS: 57 18:19:30 14.943295 0.0000 BFGS: 58 18:19:30 14.943295 0.0000 Minimization converged after 58 steps. Maximum force component: 7.997090027226744e-10 eV/Angstrom Maximum stress component: 1.0546694617411187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.18378745 0.18378745 0.18378745] [0.31621255 0.81621255 0.68378745] [0.81621255 0.68378745 0.31621255] [0.68378745 0.31621255 0.81621255] [0.68378745 0.68378745 0.68378745] [0.81621255 0.31621255 0.18378745] [0.31621255 0.18378745 0.81621255] [0.18378745 0.81621255 0.31621255]] cellpar = Cell([3.0255064743844695, 3.0255064743844695, 3.0255064743844695]) forces = [[ 7.99709003e-10 7.99709003e-10 7.99709003e-10] [-7.99709003e-10 -7.99709003e-10 7.99709003e-10] [-7.99709003e-10 7.99709003e-10 -7.99709003e-10] [ 7.99709003e-10 -7.99709003e-10 -7.99709003e-10] [ 7.99709003e-10 7.99709003e-10 7.99709003e-10] [-7.99709003e-10 -7.99709003e-10 7.99709003e-10] [-7.99709003e-10 7.99709003e-10 -7.99709003e-10] [ 7.99709003e-10 -7.99709003e-10 -7.99709003e-10]] stress = [-1.05466946e-10 -1.05466946e-10 -1.05466946e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.8679118250225473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0