element(s):
['Cu', 'Zr']
AFLOW prototype label:
A5B_cF24_216_ae_c
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8929', '0.62583382']
model name:
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Cu', 'Zr']
representative atom coordinates = [[0. 0. 0. ]
[0.62583382 0.62583382 0.62583382]
[0.25 0.25 0.25 ]]
spacegroup = 216
cell = [[6.8929, 0, 0], [0, 6.8929, 0], [0, 0, 6.8929]]
=========================================
Step Time Energy fmax
BFGS: 0 16:43:55 -96.046234 0.379662
BFGS: 1 16:43:55 -96.059189 0.373622
BFGS: 2 16:43:55 -96.086160 0.340291
BFGS: 3 16:43:55 -96.097443 0.320398
BFGS: 4 16:43:56 -96.133570 0.257660
BFGS: 5 16:43:56 -96.166983 0.260104
BFGS: 6 16:43:56 -96.196654 0.228827
BFGS: 7 16:43:56 -96.219482 0.159444
BFGS: 8 16:43:57 -96.231136 0.049508
BFGS: 9 16:43:57 -96.231728 0.010405
BFGS: 10 16:43:57 -96.231773 0.002160
BFGS: 11 16:43:57 -96.231779 0.000110
BFGS: 12 16:43:57 -96.231779 0.000011
BFGS: 13 16:43:58 -96.231779 0.000000
BFGS: 14 16:43:58 -96.231779 0.000000
Minimization converged after 14 steps.
Maximum force component: 4.3435899292209584e-10 eV/Angstrom
Maximum stress component: 4.7218125938575865e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[1.27893785e-34 1.27893785e-34 1.28117129e-34]
[1.26937696e-34 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.07379654e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.41475931e-34]
[6.25289388e-01 6.25289388e-01 6.25289388e-01]
[3.74710612e-01 3.74710612e-01 6.25289388e-01]
[3.74710612e-01 6.25289388e-01 3.74710612e-01]
[6.25289388e-01 3.74710612e-01 3.74710612e-01]
[6.25289388e-01 1.25289388e-01 1.25289388e-01]
[3.74710612e-01 8.74710612e-01 1.25289388e-01]
[3.74710612e-01 1.25289388e-01 8.74710612e-01]
[6.25289388e-01 8.74710612e-01 8.74710612e-01]
[1.25289388e-01 6.25289388e-01 1.25289388e-01]
[8.74710612e-01 3.74710612e-01 1.25289388e-01]
[8.74710612e-01 6.25289388e-01 8.74710612e-01]
[1.25289388e-01 3.74710612e-01 8.74710612e-01]
[1.25289388e-01 1.25289388e-01 6.25289388e-01]
[8.74710612e-01 8.74710612e-01 6.25289388e-01]
[8.74710612e-01 1.25289388e-01 3.74710612e-01]
[1.25289388e-01 8.74710612e-01 3.74710612e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar = Cell([[6.806563965421595, 4.498076343146398e-34, -5.528239459420462e-35], [7.273390583228648e-33, 6.806563965421595, -1.6055622264733077e-18], [4.2685577760615685e-34, -1.6055622264733077e-18, 6.806563965421595]])
forces = [[ 1.39828964e-32 9.61324126e-33 -2.26761360e-51]
[-3.49572410e-33 -2.06146691e-52 8.73931024e-34]
[ 2.79657928e-32 6.11751717e-33 -6.99144819e-33]
[-6.99144819e-33 2.09743446e-32 6.99144819e-33]
[-4.34358993e-10 -4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 -4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 -4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 -4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 -4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 -4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 -4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 4.34358993e-10 -4.34358993e-10]
[ 4.34358993e-10 -4.34358993e-10 4.34358993e-10]
[-4.34358993e-10 4.34358993e-10 4.34358993e-10]
[-8.38973783e-32 2.20230618e-31 8.38973783e-31]
[ 4.19486892e-32 6.71179026e-31 -2.23726342e-31]
[ 6.57196130e-31 1.39828964e-32 5.31350063e-31]
[-4.19486892e-32 1.06270013e-30 1.95760549e-31]]
stress = [ 4.72181259e-11 4.72181259e-11 4.72181259e-11 -4.80246205e-28
-8.86836061e-35 7.00875985e-52]
energy per atom = -4.009657460159274
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0