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 16:10:36 -19.961028 0.6590 BFGS: 1 16:10:36 -19.971227 0.6147 BFGS: 2 16:10:36 -20.009557 0.3722 BFGS: 3 16:10:36 -20.023442 0.3269 BFGS: 4 16:10:36 -20.025619 0.3362 BFGS: 5 16:10:36 -20.041144 0.3068 BFGS: 6 16:10:36 -20.050293 0.1959 BFGS: 7 16:10:36 -20.053288 0.1290 BFGS: 8 16:10:36 -20.054880 0.1192 BFGS: 9 16:10:36 -20.056090 0.0939 BFGS: 10 16:10:36 -20.057505 0.0637 BFGS: 11 16:10:36 -20.057938 0.0375 BFGS: 12 16:10:36 -20.058019 0.0213 BFGS: 13 16:10:36 -20.058048 0.0205 BFGS: 14 16:10:36 -20.058102 0.0239 BFGS: 15 16:10:36 -20.058182 0.0225 BFGS: 16 16:10:36 -20.058254 0.0160 BFGS: 17 16:10:36 -20.058284 0.0074 BFGS: 18 16:10:36 -20.058291 0.0080 BFGS: 19 16:10:36 -20.058297 0.0094 BFGS: 20 16:10:36 -20.058309 0.0110 BFGS: 21 16:10:36 -20.058328 0.0108 BFGS: 22 16:10:36 -20.058348 0.0075 BFGS: 23 16:10:36 -20.058358 0.0082 BFGS: 24 16:10:36 -20.058362 0.0075 BFGS: 25 16:10:36 -20.058366 0.0062 BFGS: 26 16:10:36 -20.058372 0.0046 BFGS: 27 16:10:36 -20.058379 0.0039 BFGS: 28 16:10:36 -20.058383 0.0025 BFGS: 29 16:10:36 -20.058384 0.0015 BFGS: 30 16:10:36 -20.058384 0.0013 BFGS: 31 16:10:36 -20.058384 0.0011 BFGS: 32 16:10:36 -20.058384 0.0011 BFGS: 33 16:10:36 -20.058385 0.0014 BFGS: 34 16:10:36 -20.058386 0.0014 BFGS: 35 16:10:36 -20.058387 0.0009 BFGS: 36 16:10:36 -20.058387 0.0009 BFGS: 37 16:10:36 -20.058387 0.0010 BFGS: 38 16:10:36 -20.058387 0.0009 BFGS: 39 16:10:36 -20.058387 0.0007 BFGS: 40 16:10:36 -20.058387 0.0005 BFGS: 41 16:10:36 -20.058387 0.0003 BFGS: 42 16:10:36 -20.058387 0.0001 BFGS: 43 16:10:36 -20.058387 0.0000 BFGS: 44 16:10:36 -20.058387 0.0000 BFGS: 45 16:10:36 -20.058387 0.0000 BFGS: 46 16:10:36 -20.058387 0.0000 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.