alpha+bet in calculating absolute eigenvalues
Posted: Thu Mar 12, 2009 4:31 am
Dear admin,
I am new with VASP and especially with band calculations so maybe my question will seem stupid. Nevertheless I try.
In the OUTCAR file of my optimized crystal structure there is the value reporting fermi Energy followed by the band occupation. I also find a line:
E-fermi : 2.6924 XC(G=0): -9.4069 alpha+bet : -8.5093
add alpha+bet to get absolut eigen values
Now I create a substitutional defect on my crystal. At the end of the optimization I find
E-fermi : 2.7146 XC(G=0): -9.4585 alpha+bet : -8.3115
add alpha+bet to get absolut eigen values
Does it mean that if I want to compare the 2 E-fermi I have to add the 2 alpha+bet values and then compare them? Or alpha+bet is only related to band eigenvalues?
thanks
I am new with VASP and especially with band calculations so maybe my question will seem stupid. Nevertheless I try.
In the OUTCAR file of my optimized crystal structure there is the value reporting fermi Energy followed by the band occupation. I also find a line:
E-fermi : 2.6924 XC(G=0): -9.4069 alpha+bet : -8.5093
add alpha+bet to get absolut eigen values
Now I create a substitutional defect on my crystal. At the end of the optimization I find
E-fermi : 2.7146 XC(G=0): -9.4585 alpha+bet : -8.3115
add alpha+bet to get absolut eigen values
Does it mean that if I want to compare the 2 E-fermi I have to add the 2 alpha+bet values and then compare them? Or alpha+bet is only related to band eigenvalues?
thanks