I want to calculate the band modification of silver if I change one of the atoms in the unit cell from silver to gold.
The way the structure is usually defined is:
<crystal scale="7.7201">
<basevect>0.5 0.5 0.0</basevect>
<basevect>0.5 0.0 0.5</basevect>
<basevect>0.0 0.5 0.5</basevect>
</crystal>
<species speciesfile="Ag.xml" chemicalSymbol="Ag">
<atom coord="0.0 0.0 0.0" />
</species>
Now, I can only put one type of atoms. So I tried the following (I have not put gold yet):
<crystal scale="7.7201">
<basevect>1.0 0.0 0.0</basevect>
<basevect>0.0 1.0 0.0</basevect>
<basevect>0.0 0.0 1.0</basevect>
</crystal>
<species speciesfile="Ag.xml" chemicalSymbol="Ag">
<atom coord="0.0 0.0 0.0" />
<atom coord="0.5 0.5 0.0" />
<atom coord="0.5 0.0 0.5" />
<atom coord="0.0 0.5 0.5" />
</species>
This is exactly the same structure, but the band structure is not the same. I guess it has to do with the k points not being the same anymore… got any suggestions?
Thanks
Dave