[Wien] *warning* ENE:

[L. D. Marks]

Edit the case.scf & look for the warning to see what it corresponds to; it
might be nothing significant.

On Mon, 25 Oct 2004, fabella wrote:

> 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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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------