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.