[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Pavel Ondračka]

Laurence Marks píše v Pá 10. 10. 2014 v 11:23 -0500:
> What RMT's?

This is still with the original RMTs, e.g. the ones which are produced
by setrmt new scheme.

O:1.57 Ti:1.74 Si:1.44
> 
> 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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