[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Laurence Marks]

What RMT's?

On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka <pavel.ondracka at email.cz>
wrote:

> Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500:
> > I forgot that your case has no inversion symmetry -- you need to use
> > "x RMTCheck -c". Please send me that output so I can make educated
> > guesses.
>
> x RMTCheck -c output attached.
> >
> >
> > If you are using -it then increasing nband and emax can help. The
> > iterative methods use an expansion in terms of the previous
> > eigensolutions, both occupied and some unoccupied. If this expansion
> > is not "adequate" I am pretty certain one starts to get ghostbands and
> > many other problems. (This is more intuition and experience than any
> > proper math.)
> >
> >
> > I do know that for MSR1a one can often improve things a little by
> > using more solutions, the speed cost is very minor so long and you do
> > not use extreme increases. I also prefer -noHinv, but that is my
> > personal view not a general suggestion.
>
>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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