element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mP4_11_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr'] representative atom coordinates = [[0.93314247 0.25 0.63701696] [0.65280418 0.25 0.19049523]] spacegroup = 11 cell = [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]] ========================================= Step Time Energy fmax BFGS: 0 12:26:39 -22.402033 1.005086 BFGS: 1 12:26:39 -22.435316 0.932568 BFGS: 2 12:26:39 -22.522054 0.662041 BFGS: 3 12:26:39 -22.565073 0.356987 BFGS: 4 12:26:39 -22.573312 0.356220 BFGS: 5 12:26:39 -22.577677 0.374118 BFGS: 6 12:26:39 -22.598355 0.383829 BFGS: 7 12:26:39 -22.604558 0.317522 BFGS: 8 12:26:39 -22.608858 0.236618 BFGS: 9 12:26:39 -22.616363 0.186664 BFGS: 10 12:26:39 -22.620390 0.117523 BFGS: 11 12:26:39 -22.622111 0.125771 BFGS: 12 12:26:40 -22.622627 0.111305 BFGS: 13 12:26:40 -22.623260 0.083654 BFGS: 14 12:26:40 -22.624135 0.066329 BFGS: 15 12:26:40 -22.624852 0.044328 BFGS: 16 12:26:40 -22.625111 0.026246 BFGS: 17 12:26:40 -22.625160 0.016370 BFGS: 18 12:26:40 -22.625185 0.018984 BFGS: 19 12:26:40 -22.625243 0.020282 BFGS: 20 12:26:40 -22.625315 0.016235 BFGS: 21 12:26:40 -22.625367 0.007955 BFGS: 22 12:26:40 -22.625381 0.003022 BFGS: 23 12:26:40 -22.625382 0.002098 BFGS: 24 12:26:40 -22.625382 0.001956 BFGS: 25 12:26:40 -22.625383 0.001622 BFGS: 26 12:26:40 -22.625383 0.001079 BFGS: 27 12:26:40 -22.625383 0.001155 BFGS: 28 12:26:40 -22.625384 0.001275 BFGS: 29 12:26:40 -22.625384 0.001177 BFGS: 30 12:26:40 -22.625384 0.000914 BFGS: 31 12:26:40 -22.625384 0.000870 BFGS: 32 12:26:40 -22.625384 0.001124 BFGS: 33 12:26:40 -22.625384 0.001277 BFGS: 34 12:26:40 -22.625384 0.001347 BFGS: 35 12:26:40 -22.625385 0.001419 BFGS: 36 12:26:40 -22.625385 0.001562 BFGS: 37 12:26:40 -22.625386 0.001791 BFGS: 38 12:26:40 -22.625387 0.001876 BFGS: 39 12:26:40 -22.625388 0.001375 BFGS: 40 12:26:40 -22.625389 0.000519 BFGS: 41 12:26:40 -22.625389 0.000079 BFGS: 42 12:26:40 -22.625389 0.000005 BFGS: 43 12:26:40 -22.625389 0.000001 BFGS: 44 12:26:40 -22.625389 0.000000 BFGS: 45 12:26:40 -22.625389 0.000000 BFGS: 46 12:26:40 -22.625389 0.000000 Minimization converged after 46 steps. Maximum force component: 2.2534995188730066e-09 eV/Angstrom Maximum stress component: 6.2731591783459e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.9276588 0.25 0.64468241] [0.0723412 0.75 0.35531759] [0.65889183 0.25 0.18221633] [0.34110817 0.75 0.81778367]] cellpar = Cell([[3.0260659575157436, -8.406100436820891e-19, 0.021718300999681077], [-1.1688261265631938e-18, 4.282764096327417, 5.108897016480214e-19], [1.4769297255915563, 2.0158094202803472e-19, 5.041216847586681]]) forces = [[-7.69290333e-10 -5.97394086e-29 -2.25349952e-09] [ 7.69290333e-10 5.97394086e-29 2.25349952e-09] [-3.78967772e-10 3.26973875e-28 1.82007635e-09] [ 3.78967772e-10 -3.26973875e-28 -1.82007635e-09]] stress = [ 5.32042024e-11 6.27315918e-11 1.10444451e-11 9.07580083e-30 1.19031983e-11 -1.51876759e-29] energy per atom = -5.656347228565217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.