element(s): ['Al', 'N'] AFLOW prototype label: AB_hP4_194_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3127', '1.2631992'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[3.3127, 0, 0], [-1.65635, 2.8688823551167, 0], [0, 0, 4.1846]] ========================================= Step Time Energy fmax BFGS: 0 12:06:58 -22.869571 0.909338 BFGS: 1 12:06:58 -22.882794 0.862367 BFGS: 2 12:06:58 -22.926395 0.641931 BFGS: 3 12:06:58 -22.956123 0.350878 BFGS: 4 12:06:58 -22.968677 0.102708 BFGS: 5 12:06:58 -22.969134 0.083304 BFGS: 6 12:06:58 -22.969525 0.059999 BFGS: 7 12:06:58 -22.969901 0.028627 BFGS: 8 12:06:58 -22.969943 0.006343 BFGS: 9 12:06:58 -22.969946 0.000451 BFGS: 10 12:06:58 -22.969946 0.000041 BFGS: 11 12:06:58 -22.969946 0.000002 BFGS: 12 12:06:58 -22.969946 0.000000 BFGS: 13 12:06:58 -22.969946 0.000000 Minimization converged after 13 steps. Maximum force component: 4.142960389816381e-31 eV/Angstrom Maximum stress component: 1.8254933436403236e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'N', 'N'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.33333333 0.66666667 0.75 ] [0.66666666 0.33333334 0.25 ]] cellpar = Cell([[3.3611687839184095, 6.327428941234325e-18, 9.859179157470655e-38], [-1.6805843919592047, 2.9108575532805907, 1.1859561203550594e-37], [-5.584989703782266e-37, 5.058765057794386e-37, 4.00963596012028]]) forces = [[ 4.14296039e-32 -7.17581789e-32 -1.31793544e-31] [-2.76197359e-32 4.78387859e-32 1.31793544e-31] [-4.14296039e-31 3.34871501e-31 -1.31793544e-31] [ 4.14296039e-31 -3.34871501e-31 1.31793544e-31]] stress = [-1.82549334e-11 -1.82549334e-11 1.38647811e-11 3.16822354e-33 -6.09724905e-34 -5.96009820e-30] energy per atom = -5.742486482453755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0