You need to work out what the warning is from, I.e. grep :WARN *scf before
anything else.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
On Apr 18, 2016 01:50, "213214...@nitt.edu" <213214...@nitt.edu> wrote:
> Dear W2k users,
> I convey the greets to Dr.Blaha for his assistance with that I have
> specified the spin of Fe & other elements of BFO.
> The SCF has been initiated and converged after 40 cycles for the
> ENERGY but the notice popped up,
>
> in cycle 40ETEST: .01505000 CTEST: .0009601
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE END
> CORE END
> MIXER END
>charge in SCF NOT CONVERGED.
> Is it fine to carry on with the calculations and also during the
> convergence check i.e analysis, none of the plots showed
> up(ENE,FER,MMTOT,MMI,)
>
> Note:
>
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054335
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054084
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054059
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054187
>
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.00061
> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.00041
>
> Kindly, provide me guidance in rectifying this problem with a suitable
> solution ASAP.
>
>
> Regards,
> KAARTHIKEYAN S
> NITT.
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
