[Wien] [Wien2k Users] ENE Warning

[Stefaan Cottenier]

grep :WAR case.scf

to see the reason of the warning. Or open case.scf and look for the last 
place where :WAR appeared.

Stefaan


Ghosh SUDDHASATTWA wrote:
> Dear Wien2k Users 
> [SuddhasattwaGhosh] 
> 
> My scf cycle has converged with 322 k-points. I had kept Emax at 2.5 and
> also varied rkmax from 7.0 to 9.50 
> The total energy changed from -56165.937 to -56165.959
> However the case.scf file shows the following message at the end 
> 
> ENE: *Warning ** Total energy in Ry: -56165.959
> I would like to ask if this Warning is by default or there is some error in
> the calculations. There does not seem to any change in the total energy
> much. 
> Do I have to see other values like Fermi Energy etc....
> Why there is a warning message?
> 
> Thanks in advance 
> Suddhasattwa Ghosh 
> 
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be