[Wien] *warning* ENE:

[Stefaan Cottenier]

Do "grep :WAR case.scf" to see the reason of this warning. Probably 
your cell was too large to fit into the NMATMAX used at compilation, 
such that your RKMAX has been reduced (and you are calculating with 
less precision than you thought).

Stefaan



Citeren fabella <wfabella at niu.edu>:

> Hello WIEN users,
> 
> I just finished running SCF for 49 atom supercell.  I recieved " 
> *warning* " in the total energy (ENE:) in the case.scf file.  From
> past 
> experience this has shown up when the calculation is not fully 
> converged.  But when doing the Util > Analysis it shows the ENE: has
> 
> converged to 3.5 E -5 which is well within my criteria.
> 
> Anyhow, why else would this " *warning* " message occur for the final
> 
> ENE: calculated?
> 
> If it looks well converged can i still use this data already
> calculated?
> 
> ------
> 
> In fact, i have used this data through "MINI" relaxation and the
> forces 
> (FOR:) have converged nicely, down to 1 mRy/a.u.  Therefore, i assume
> 
> this initial calculated total energy is valid because without an 
> excellent convergence of the energy (ENE:) these forces would not 
> converge this nicely.
> 
> Is this line of thinking correct?
> 
> ------
> 
> This will be very important in regards to a vacancy calculation!
> 
> I do plan on running this same calculation again?  So any tips may
> help.
> 
> Thanks a bunch
> 
> Wesley J. Fabella
> Northern Illinois University
> 
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> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be