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 10:48:46 -19.961028 0.658993 BFGS: 1 10:48:46 -19.971227 0.614698 BFGS: 2 10:48:46 -20.009557 0.372163 BFGS: 3 10:48:46 -20.023442 0.326897 BFGS: 4 10:48:46 -20.025619 0.336169 BFGS: 5 10:48:46 -20.041144 0.306799 BFGS: 6 10:48:46 -20.050293 0.195893 BFGS: 7 10:48:46 -20.053288 0.128969 BFGS: 8 10:48:46 -20.054880 0.119173 BFGS: 9 10:48:46 -20.056090 0.093945 BFGS: 10 10:48:46 -20.057505 0.063733 BFGS: 11 10:48:46 -20.057938 0.037519 BFGS: 12 10:48:46 -20.058019 0.021276 BFGS: 13 10:48:46 -20.058048 0.020485 BFGS: 14 10:48:46 -20.058102 0.023863 BFGS: 15 10:48:46 -20.058182 0.022534 BFGS: 16 10:48:46 -20.058254 0.016012 BFGS: 17 10:48:46 -20.058284 0.007416 BFGS: 18 10:48:46 -20.058291 0.007979 BFGS: 19 10:48:46 -20.058297 0.009448 BFGS: 20 10:48:46 -20.058309 0.011037 BFGS: 21 10:48:46 -20.058328 0.010845 BFGS: 22 10:48:46 -20.058348 0.007517 BFGS: 23 10:48:46 -20.058358 0.008217 BFGS: 24 10:48:46 -20.058362 0.007541 BFGS: 25 10:48:46 -20.058366 0.006241 BFGS: 26 10:48:47 -20.058372 0.004606 BFGS: 27 10:48:47 -20.058379 0.003883 BFGS: 28 10:48:47 -20.058383 0.002523 BFGS: 29 10:48:47 -20.058384 0.001546 BFGS: 30 10:48:47 -20.058384 0.001277 BFGS: 31 10:48:47 -20.058384 0.001073 BFGS: 32 10:48:47 -20.058384 0.001113 BFGS: 33 10:48:47 -20.058385 0.001381 BFGS: 34 10:48:47 -20.058386 0.001371 BFGS: 35 10:48:47 -20.058387 0.000934 BFGS: 36 10:48:47 -20.058387 0.000942 BFGS: 37 10:48:47 -20.058387 0.000958 BFGS: 38 10:48:47 -20.058387 0.000907 BFGS: 39 10:48:47 -20.058387 0.000723 BFGS: 40 10:48:47 -20.058387 0.000477 BFGS: 41 10:48:47 -20.058387 0.000272 BFGS: 42 10:48:47 -20.058387 0.000069 BFGS: 43 10:48:47 -20.058387 0.000009 BFGS: 44 10:48:47 -20.058387 0.000001 BFGS: 45 10:48:47 -20.058387 0.000000 BFGS: 46 10:48:47 -20.058387 0.000000 Minimization converged after 46 steps. Maximum force component: 6.267915646143014e-10 eV/Angstrom Maximum stress component: 3.4464499548847444e-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([[3.1212448955075405, -1.2760084224693248e-19, 0.022847361907599676], [-1.477683943588778e-19, 4.25112745849785, 4.156676468914968e-18], [1.5238407343318203, 4.918221236734454e-18, 5.036281115386231]]) forces = [[-6.06318711e-11 1.22979709e-28 1.21136455e-10] [ 6.06318711e-11 -1.22966609e-28 -1.21136455e-10] [ 6.26791565e-10 -1.73039374e-28 -1.44147522e-10] [-6.26791565e-10 1.73039374e-28 1.44147522e-10]] stress = [ 2.58697687e-11 3.44644995e-11 2.58046992e-11 1.53435894e-30 2.61500825e-11 -7.89582356e-31] energy per atom = -5.014596837271403 =============================================== 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.