[Wien] *warning* ENE:

[ROCQUEFELTE XAVIER]

Dear Wesley J. Fabella,

It is possible that the warning you have is due to your RKMAX parameter. You should check if you reach the RKMAX you want to obtain. 

grep :RKM *.scf

You will see if you have reached the limit of the matrix size define in param.inc in SRC_lapw1 (NMATMAX). If this is the case, wien write a warning just to inform you that the used RKMAX is smaller than what you ask. Then, you can decide to increase the NMATMAX parameter in param.inc and complile again, or use the following calculation if you consider that your convergency is sufficient.

Best Regards,

Xavier 

Xavier Rocquefelte
Université de Rennes (France)
 


> 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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