[Wien] SECLIT error

[Laurence Marks]

Yup, that is what one does with the older version -- but NOT with the new one.

On 9/7/07, jadhikari at clarku.edu <jadhikari at clarku.edu> wrote:
> Prof. Laurence Marks,
>
> I am always grateful for your answers and suggestions.
> Now I understand that I should start with adjusting the scaling of the
> plane waves relative to the CLM's.
>
> Thank you very much.
>
> Sincerely,
> Subin
> Clark University
>
> > I am sorry, but I think the suggestions that were made are not fully
> > correct. While this problem can be due to a divergent calculation,
> > this is certainly not the only source.
> >
> > 1) If they are due to a large :DIS and/or :PLA and the calculation
> > diverging I strongly suggest that you update to the latest version
> > since this problem has been largely solved. If for some reason you
> > have to use an old version, check :PLA and the angle and search the
> > mail list for information about how to adjust the scaling of the plane
> > waves relative to the CLM's.
> >
> > 2) If this is not the issue, look to see if the iteration is giving
> > QTL-B warnings. You may need to use -in1new if you were not before.
> > Note: I recommend that you never use -in1new straight from dstart as
> > this can lead to instabilities. (I think the latest version has this
> > trapped.)
> >
> > 3) Consider changing the number of k-points slightly or adjusting the
> > linearization energies; please read the documentation carefully.
> >
> > 4) Check in case.output1_X for the lines which start with "LO
> > COEFFICIENT:". If you have two terms for a given L and C=0 for both
> > the lo and normal LAPW term have become linearly dependent. This has
> > been fixed in the latest version; with earlier versions you need to
> > change the linearization energies by hand.
> >
> > On 9/6/07, jadhikari at clarku.edu <jadhikari at clarku.edu> wrote:
> >> Dear S. Jalali,
> >>
> >> Thank you very much for the suggestions. I would consider changing
> >> mixing
> >> parameter first.
> >>
> >> Have a nice time.
> >>
> >> Subin
> >>
> >>
> >> > This may be taken as an indication to a diverged calculation. You
> >> would
> >> > first make sure whether or not there is a big jump in your calculated
> >> > charge distance  between two immediate iterations, i.e. :DIS:
> >> > grep :DIS *scf
> >> >
> >> > If you detect a large fluctuation in the :DIS after some iterations,
> >> you
> >> > may correspond it to your selected mixing parameters and/or your
> >> performed
> >> > linearization energies.
> >> > Maybe in this case you can solve the problem by reducing the mixing
> >> > parameter in the case.inm file and/or increasing the number of
> >> iterations
> >> > N in -in1new N (if you use this flag at all).
> >> >
> >> > Your,
> >> > S. Jalali.
> >> >
> >> > jadhikari at clarku.edu wrote: Dear WIEN users,,
> >> >
> >> > In the 27th cycle, LAPW1 step, the calculation crashed with this
> >> error-
> >> >
> >> > SECLIT- Error in Cholesky
> >> >
> >> > I would be grateful for any suggestion for treating this error.
> >> >
> >> > Thanking you.
> >> > Subin
> >> > _______________________________________________
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> >> > Wien at zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >> >
> >> >
> >> > ---------------------------------
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> >>
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> >>
> >
> >
> > --
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60208, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > Web: www.numis.northwestern.edu
> > EMM2007 http://ns.crys.ras.ru/EMMM07/
> > Commission on Electron Diffraction of IUCR
> > www.numis.northwestern.edu/IUCR_CED
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED