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

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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