[Wien] Sudden lowering of energy in EOS in SO at V = 0.7V0

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Oct 10 14:12:55 CEST 2013

It seems you have (at least partly) already figured out, where the 
problem is. So the next step is to find out why and how this could happen.
Unfortunately, I do not really see a possibility to give you a more 
detailed help. For this I'd need to do these calculations myself.

On 10/10/2013 01:34 PM, Vinayak Mishra wrote:
> Dear WIEN 2K users and Prof Blaha,
> We are doing EOS calculations (Energy versus Volume) of a 5d late
> transition metal using spin orbit (SO) interaction. There is no problem
> upto 25% compression, but beyond this compression the energy value
> suddenly drops to a very low value. When we checked the corresponding
> SCF file, we found that the scf file has converged and there is no
> warning in the scf file, but "TOTAL VALENCE CHARGE INSIDE UNIT CELL" is
> not equal to  "NUMBER OF ELECTRONS". Please note that in the
> calculations without spin orbit interaction there is no such problem for
> the same system.
> I would like to mention that I have gone through the related previous
> questions and their answers on registered users site. I will be highly
> obliged if you could kindly spare some time to help me in this problem.
> Thanks in advance
> V Mishra
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 

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