[Wien] Ghost band problem

[Peter Blaha]

Such a small QTL-B value is NOT a ghostband, just a warning, that the 
description might not be optimal, i.e. the radial wave function of the 
4f orbital is not "exact".

Checkout the scf-file and find out, at which energy the Eu-4f states are 
expanded (seach for atom 4, L=3; checkout spin-up and dn (for which spin 
is the warning ?): you should find E-bottom/top lines and the used 
expansion energy.

Eventually you have to modify the corresponding line (atom 4, L=3) in 
case.in1(c).  See also the UG about ghostbands, and the meaning of 
E-bottom,....)

PS: I hope, you are using LSDA+U for Eu 4f, not 4s .....


Am 27.02.2013 22:18, schrieb Hu, Wenhao:
> Dear all:
>
> I met some confusions in judging whether I got a ghost band in my wien2k calculation. What I'm trying to simulate is a 2X2X2 diamond supercell with a substituted europium atom in the center and a vacancy in the NN Carbon position. I got some warnings in the output file that:
>
> ...........................................................
> WARN : QTL-B value eq.   2.49 in Band of energy   0.79126  ATOM=    4  L=  3
> WARN : QTL-B value eq.   2.51707   in Band of energy    0.79114   ATOM=    4   L=  3
> ...........................................................
>
> where the atom 4 is europium atom. The wien2k Userguide mentions that this warning may indicate the existence of ghost band. I know it's challenging for lots of DFT methods to deal with europium atom. So I'm afraid that my result is not reasonable. Can anyone give me some suggestions on this issue? The band structure has been attached. BTW,  I have applied the LSDA+U method and the U term is added to the europium's 4s orbital. U and J values are 0.52 Ry and 0.055 Ry respectively which I got from another literature.
>
> I really appreciate any advices. If further information is required to make judgement, please let me know. I can paste it in the future email. Thank you guys in advance.
>
> Best,
> Wenhao
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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