[Wien] LAPW Crashes-Please help

[Laurence Marks]

There is a mistake in your structure file. If you look at it you will
find that atom 13 is inversion symmetry related to itself at a
distance of 1.15 Angstroms, which is unreasonable. Did you straight
input a cif file which had partial occupancies? Wien2k does not
understand these (perhaps worth a patch by someone). You will need to
work through what it really should be, perhaps reducing the symmetry
or something else; maybe you have the wrong spacegroup.

N.B., as a general rule I suggest looking at the struct file with a
viewer. In far too many cases bad structures is is the source of
problems. Xcrygren is OK although I prefer Atoms and there are a few
others on the web.

On Fri, May 31, 2013 at 11:34 AM, Alex Animalu <ibr32 at yahoo.com> wrote:
> Dear All,
> I am using Wienk-2012 version and my structure is triclinic which does not
> even complete one cycle as it crashes in the lapw1 with error "no energy
> limit found for L = 0". It doesn't even specify for which of the atoms this
> occurs. I have searched the mailing list and tried every suggestions, none
> helped. Obvious reasons for this has mainly be linked to the structure file.
> Kindly see as attached my struct file. I have one question here. As it is
> stated in the UG, heavier atoms should have bigger RMT. This is not the case
> in this structure file which I obtained using setrmt. For instance, that for
> Pt is far less than that for O.
>
> Please your kindly help will be highly appreciated.



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi