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: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== 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 16:59:30 -16.522048 3.191724 BFGS: 1 16:59:30 -15.638895 16.641634 BFGS: 2 16:59:30 -16.775521 1.751687 BFGS: 3 16:59:30 -16.945216 1.599640 BFGS: 4 16:59:30 -17.168149 1.465357 BFGS: 5 16:59:30 -17.372714 1.361269 BFGS: 6 16:59:30 -17.559883 1.269298 BFGS: 7 16:59:31 -17.730997 1.184076 BFGS: 8 16:59:31 -17.887403 1.104078 BFGS: 9 16:59:31 -18.030356 1.028844 BFGS: 10 16:59:31 -18.161005 0.958165 BFGS: 11 16:59:31 -18.280398 0.891868 BFGS: 12 16:59:31 -18.389494 0.829772 BFGS: 13 16:59:31 -18.489166 0.771681 BFGS: 14 16:59:31 -18.580217 0.717394 BFGS: 15 16:59:31 -18.663379 0.666704 BFGS: 16 16:59:31 -18.739322 0.619407 BFGS: 17 16:59:31 -18.808663 0.575303 BFGS: 18 16:59:31 -18.871962 0.534199 BFGS: 19 16:59:31 -18.929736 0.495909 BFGS: 20 16:59:31 -18.982458 0.460258 BFGS: 21 16:59:31 -19.030558 0.427076 BFGS: 22 16:59:31 -19.074434 0.396205 BFGS: 23 16:59:31 -19.114502 0.371276 BFGS: 24 16:59:31 -19.152021 0.371671 BFGS: 25 16:59:31 -19.189796 0.386359 BFGS: 26 16:59:31 -19.232707 0.408989 BFGS: 27 16:59:31 -19.287027 0.497816 BFGS: 28 16:59:31 -19.355997 0.607178 BFGS: 29 16:59:31 -19.433093 0.649771 BFGS: 30 16:59:31 -19.492735 0.551381 BFGS: 31 16:59:31 -19.519603 0.113508 BFGS: 32 16:59:31 -19.520000 0.003345 BFGS: 33 16:59:31 -19.520000 0.000834 BFGS: 34 16:59:31 -19.520000 0.000000 BFGS: 35 16:59:31 -19.520000 0.000000 Minimization converged after 35 steps. Maximum force component: 2.1360690993788017e-13 eV/Angstrom Maximum stress component: 1.33182781209352e-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([[5.8224240816494515, 1.3676969766509517e-34, 3.23964705031424e-32], [1.5245597970948111e-34, 5.8224240816494515, 4.7269290272248385e-17], [2.1094262807419177e-32, 6.035398756363319e-17, 7.359819294828876]]) forces = [[-2.13606910e-13 -2.13606910e-13 -1.73416551e-30] [ 2.13606910e-13 2.13606910e-13 1.73416551e-30] [ 2.13606910e-13 -2.13606910e-13 -1.73416551e-30] [-2.13606910e-13 2.13606910e-13 1.73416551e-30]] stress = [ 1.33182781e-15 1.33182781e-15 2.61175484e-48 -5.52013865e-32 -3.97687556e-48 1.00834115e-63] energy per atom = -4.879999994596929 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0