Hello, my name is Douglas Martins and I am a doctoral student at UFJF-Brazil.
I'm starting to work with the SIESTA to calculate the cohesive energy
of the alloy Cu3Au,
I did the calculation for the league and then to the Au and Cu atoms
alone, then
subtracts the energy of the alloy Cu3Au the energies of Au and three
times the energy Cu.
But I got a value
4.86 ev, but experimentally this value is 3.64 ev. I wonder if anyone
knows how to make
that calculation of cohesion energy correctly or if there is better
value in this energy
arquivo.out output. If someone can get me well as they should be the
input parameters for
the league and the atoms apart, I would greatly appreciate it.
A big hug to everyone and I await the return.
Graciously
Douglas
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