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Fermi level
Posted: Tue Aug 16, 2011 6:24 pm
by zjuer
Hello all,
I found the the Fermi energies from SCF, Fermi surface, DOS calculation are a bit different. Then my question is Why all the Fermi energies are not identical for the same system, which one should I use? Thanks a lot.
Zjuer
Re: Fermi level
Posted: Wed Sep 14, 2011 3:34 am
by wenzhouchen
Hellow,
The Fermi energy can get from the output file, but i want to know how do you gt the Fermi surface?
Re: Fermi level
Posted: Wed Sep 14, 2011 2:28 pm
by blackburn
To get the Fermi surface in BXSF format (for XCrysDen), you can use the prtfsurf variable. However, you can only it with a non-shifted k-grid.
The 3 different Fermi levels you get are probably due to different k-grid. You need a very dense k-grid in a metal because of the Fermi surface (this is more important in some system than in others). I think you should use the Fermi levels from the calculation with the most k-points. If the difference between the three values is significant, you should consider rerunning the calculations with more k-points.
Simon