[Wien] different fermi energy

[Peter Blaha]

EF in case.qtlup and case.scf2up must be the same (they are written at
the same time). If you have a self-consistent calculation and EF in
case.scf and case.scf2up (or qtlup) is so different, there might be some
inconsistency. Have made some changes to eg. k-mesh, positions in
case.struct, RKmax, ... ??

If you have in insulator, it can happen that EF is at the bottom of the
conduction band instead of the top of the valence band. This could
happen when you change the k-mesh between scf and DOS calculation. In
such cases correct EF manually in case.qtlup/dn. But make that the
current eigenvalues/qtls belong to the scf-potential and not some
strange mixture.

Since it looks as if you have made some mistake, I recommend to use
"restore_lapw"; and for security runsp_lapw to check that you have the
"correct" case. Then do the qtls/DOS again.

PS: The DOS in Ry does NOT use any EF, it just uses the plain energies
as calculated.

> I have a strange quenstion. In files case.outputtup and case.qtlup the 
> fermi energy is 0.40228, but in fiele case.scf the fermi energy is 
> 0.52304.The dos in ev uses the fermi energy in case.qtlup,but the dos in 
> Ry uses the fermi energy in case.scf. I can't find the answer,I would 
> appreciate your suggestions.
> Thank you for your time and best wishes
> yours sincerely,hongxia
> 
> __________________________________________________
> 赶快注册雅虎超大容量免费邮箱?
> http://cn.mail.yahoo.com
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------