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 16:24:39 22.868001 1.144582 BFGS: 1 16:24:39 22.789151 1.183911 BFGS: 2 16:24:39 22.547828 1.281149 BFGS: 3 16:24:39 22.311334 1.346329 BFGS: 4 16:24:39 22.083099 1.381887 BFGS: 5 16:24:39 21.866897 1.389435 BFGS: 6 16:24:39 21.665095 1.370699 BFGS: 7 16:24:39 21.478939 1.327444 BFGS: 8 16:24:39 21.308779 1.261488 BFGS: 9 16:24:39 21.154133 1.174834 BFGS: 10 16:24:39 21.013547 1.069918 BFGS: 11 16:24:39 20.884286 0.949957 BFGS: 12 16:24:39 20.761982 1.025454 BFGS: 13 16:24:39 20.640648 1.196145 BFGS: 14 16:24:39 20.513604 1.379900 BFGS: 15 16:24:39 20.375352 1.577384 BFGS: 16 16:24:39 20.223297 1.787440 BFGS: 17 16:24:39 20.058206 2.008200 BFGS: 18 16:24:39 19.883629 2.238548 BFGS: 19 16:24:39 19.704867 2.479088 BFGS: 20 16:24:39 19.525741 2.730873 BFGS: 21 16:24:39 19.346479 2.993446 BFGS: 22 16:24:39 19.167311 3.266333 BFGS: 23 16:24:39 18.988494 3.549035 BFGS: 24 16:24:39 18.810323 3.841059 BFGS: 25 16:24:39 18.633136 4.141936 BFGS: 26 16:24:39 18.457311 4.451200 BFGS: 27 16:24:39 18.283272 4.768411 BFGS: 28 16:24:39 18.111485 5.093157 BFGS: 29 16:24:39 17.942454 5.425062 BFGS: 30 16:24:39 17.776720 5.763774 BFGS: 31 16:24:39 17.614850 6.108958 BFGS: 32 16:24:39 17.457433 6.460294 BFGS: 33 16:24:39 17.305064 6.817465 BFGS: 34 16:24:39 17.158329 7.180128 BFGS: 35 16:24:39 17.017781 7.547896 BFGS: 36 16:24:39 16.883913 7.920287 BFGS: 37 16:24:39 16.757115 8.296675 BFGS: 38 16:24:39 16.637616 8.676207 BFGS: 39 16:24:39 16.548357 5.853125 BFGS: 40 16:24:39 16.557879 8.779519 BFGS: 41 16:24:39 16.509636 8.762694 BFGS: 42 16:24:39 21.341219 127.724580 BFGS: 43 16:24:39 16.246351 6.002710 BFGS: 44 16:24:39 16.086237 5.470394 BFGS: 45 16:24:39 15.624799 3.730104 BFGS: 46 16:24:39 15.295887 2.163009 BFGS: 47 16:24:39 15.083100 1.060345 BFGS: 48 16:24:39 14.971015 0.444571 BFGS: 49 16:24:39 14.944418 0.633982 BFGS: 50 16:24:39 14.943701 0.512489 BFGS: 51 16:24:39 14.943457 0.318289 BFGS: 52 16:24:39 14.943313 0.075780 BFGS: 53 16:24:39 14.943295 0.003001 BFGS: 54 16:24:39 14.943295 0.001668 BFGS: 55 16:24:39 14.943295 0.000223 BFGS: 56 16:24:39 14.943295 0.000006 BFGS: 57 16:24:39 14.943295 0.000000 BFGS: 58 16:24:39 14.943295 0.000000 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