element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 13:05:57 -16.522048 3.191724 BFGS: 1 13:05:57 -15.638895 16.641633 BFGS: 2 13:05:57 -16.775521 1.751687 BFGS: 3 13:05:57 -16.945216 1.599640 BFGS: 4 13:05:57 -17.168149 1.465357 BFGS: 5 13:05:57 -17.372714 1.361269 BFGS: 6 13:05:57 -17.559883 1.269298 BFGS: 7 13:05:57 -17.730997 1.184076 BFGS: 8 13:05:57 -17.887403 1.104079 BFGS: 9 13:05:57 -18.030356 1.028845 BFGS: 10 13:05:57 -18.161005 0.958165 BFGS: 11 13:05:57 -18.280398 0.891868 BFGS: 12 13:05:57 -18.389494 0.829772 BFGS: 13 13:05:57 -18.489166 0.771681 BFGS: 14 13:05:57 -18.580217 0.717394 BFGS: 15 13:05:57 -18.663379 0.666704 BFGS: 16 13:05:57 -18.739322 0.619407 BFGS: 17 13:05:57 -18.808663 0.575303 BFGS: 18 13:05:57 -18.871962 0.534199 BFGS: 19 13:05:57 -18.929736 0.495909 BFGS: 20 13:05:57 -18.982458 0.460258 BFGS: 21 13:05:57 -19.030558 0.427076 BFGS: 22 13:05:57 -19.074434 0.396205 BFGS: 23 13:05:57 -19.114502 0.371276 BFGS: 24 13:05:57 -19.152021 0.371671 BFGS: 25 13:05:57 -19.189796 0.386359 BFGS: 26 13:05:57 -19.232707 0.408989 BFGS: 27 13:05:58 -19.287027 0.497816 BFGS: 28 13:05:58 -19.355997 0.607178 BFGS: 29 13:05:58 -19.433093 0.649771 BFGS: 30 13:05:58 -19.492735 0.551380 BFGS: 31 13:05:58 -19.519603 0.113507 BFGS: 32 13:05:58 -19.520000 0.003345 BFGS: 33 13:05:58 -19.520000 0.000834 BFGS: 34 13:05:58 -19.520000 0.000000 BFGS: 35 13:05:58 -19.520000 0.000000 Minimization converged after 35 steps. Maximum force component: 4.0811798385220765e-13 eV/Angstrom Maximum stress component: 2.5445943212863046e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.06679498 0.06679498 0. ] [0.93320502 0.93320502 0. ] [0.43320502 0.56679498 0.5 ] [0.56679498 0.43320502 0.5 ]] cellpar = Cell([[5.822424075273103, 2.1893458422574215e-34, -1.7581910806277614e-32], [4.992854124269604e-34, 5.822424075273103, -1.2748350786357839e-16], [9.649786626674037e-32, -1.7956290021455912e-16, 7.359819209073188]]) forces = [[-4.08117984e-13 -4.08117984e-13 8.93585069e-30] [ 4.08117984e-13 4.08117984e-13 -8.93585069e-30] [ 4.08117984e-13 -4.08117984e-13 8.93585069e-30] [-4.08117984e-13 4.08117984e-13 -8.93585069e-30]] stress = [ 2.54459432e-15 2.54459432e-15 3.32097937e-47 -2.82506720e-31 -3.33633090e-47 -1.02457568e-62] energy per atom = -4.879999994596931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0