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: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== 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 12:26:02 -19.961028 0.658993 BFGS: 1 12:26:02 -19.971227 0.614698 BFGS: 2 12:26:02 -20.009557 0.372163 BFGS: 3 12:26:02 -20.023442 0.326897 BFGS: 4 12:26:02 -20.025619 0.336169 BFGS: 5 12:26:02 -20.041144 0.306799 BFGS: 6 12:26:02 -20.050293 0.195893 BFGS: 7 12:26:02 -20.053288 0.128969 BFGS: 8 12:26:02 -20.054880 0.119173 BFGS: 9 12:26:02 -20.056090 0.093945 BFGS: 10 12:26:02 -20.057505 0.063733 BFGS: 11 12:26:02 -20.057938 0.037519 BFGS: 12 12:26:02 -20.058019 0.021276 BFGS: 13 12:26:02 -20.058048 0.020485 BFGS: 14 12:26:02 -20.058102 0.023863 BFGS: 15 12:26:02 -20.058182 0.022534 BFGS: 16 12:26:02 -20.058254 0.016012 BFGS: 17 12:26:02 -20.058284 0.007416 BFGS: 18 12:26:02 -20.058291 0.007979 BFGS: 19 12:26:02 -20.058297 0.009448 BFGS: 20 12:26:02 -20.058309 0.011037 BFGS: 21 12:26:02 -20.058328 0.010845 BFGS: 22 12:26:02 -20.058348 0.007517 BFGS: 23 12:26:02 -20.058358 0.008217 BFGS: 24 12:26:02 -20.058362 0.007541 BFGS: 25 12:26:02 -20.058366 0.006241 BFGS: 26 12:26:02 -20.058372 0.004606 BFGS: 27 12:26:02 -20.058379 0.003883 BFGS: 28 12:26:02 -20.058383 0.002523 BFGS: 29 12:26:02 -20.058384 0.001546 BFGS: 30 12:26:02 -20.058384 0.001277 BFGS: 31 12:26:02 -20.058384 0.001073 BFGS: 32 12:26:02 -20.058384 0.001113 BFGS: 33 12:26:02 -20.058385 0.001381 BFGS: 34 12:26:02 -20.058386 0.001371 BFGS: 35 12:26:02 -20.058387 0.000934 BFGS: 36 12:26:02 -20.058387 0.000942 BFGS: 37 12:26:02 -20.058387 0.000958 BFGS: 38 12:26:02 -20.058387 0.000907 BFGS: 39 12:26:02 -20.058387 0.000723 BFGS: 40 12:26:02 -20.058387 0.000477 BFGS: 41 12:26:02 -20.058387 0.000272 BFGS: 42 12:26:02 -20.058387 0.000069 BFGS: 43 12:26:02 -20.058387 0.000009 BFGS: 44 12:26:02 -20.058387 0.000001 BFGS: 45 12:26:02 -20.058387 0.000000 BFGS: 46 12:26:02 -20.058387 0.000000 Minimization converged after 46 steps. Maximum force component: 6.26790822369494e-10 eV/Angstrom Maximum stress component: 3.4464164977271193e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Zr', 'Zr'] basis = [[0.926202 0.25 0.647596 ] [0.073798 0.75 0.352404 ] [0.65174422 0.25 0.19651156] [0.34825578 0.75 0.80348844]] cellpar = Cell([[3.1212448955075454, 1.9093894955011824e-19, 0.022847361907628056], [2.849935012873888e-19, 4.251127458497849, 3.718633750071894e-19], [1.5238407343317713, 5.329311329912844e-19, 5.036281115386246]]) forces = [[-6.06337907e-11 7.13925898e-30 1.21139635e-10] [ 6.06337907e-11 -7.13925898e-30 -1.21139635e-10] [ 6.26790822e-10 2.53281662e-29 -1.44151680e-10] [-6.26790822e-10 -2.53281662e-29 1.44151680e-10]] stress = [ 2.58693808e-11 3.44641650e-11 2.58046027e-11 -7.65554112e-27 2.61498747e-11 1.52282127e-30] energy per atom = -5.0145968372713945 =============================================== 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.