[Wien] Pairhess error

[Ashwani Kumar]

Error resolved. Though over your replies and error was traced to use of
"-min" switch in lattice optimization template for structure file for which
the :FGL  on all the atoms was already minimized.

Thanks,
A. Kumar

On Tue, Mar 30, 2021 at 5:34 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> The error says exactly what the problem is:
>
> Your structure does not have a free parameter and cannot be relaxed.
>
> Try it with another example, e.g. TiO2 or a surface, ...
>
>
> Am 3/30/21 um 1:36 PM schrieb Ashwani Kumar:
> > Hi,
> >      I have recently re-installed wien2k (for latest version) on my
> > workstation with ubuntu 18.04 OS. Everything works fine except for
> > pairhess program. I then cross checked with TiC example also. Case.inm
> > file is not getting created by pairhess. Error file shows message "
> > 'PairHe' - Error, structure does not appear to have variable positions!
> > " I browsed mailing list and found one thread related to this error.
> > https://wien.zeus.theochem.tuwien.ac.narkive.com/XGUxEuMP/pairhess-error
> > <
> https://wien.zeus.theochem.tuwien.ac.narkive.com/XGUxEuMP/pairhess-error>
> >
> > i even tried "x pairhess -copy" but no use. Above thread discuss
> > installation related issues. I have checked compile messages and
> > everything fine there. Please help me understand where the problem lies
> > and how to resolve it. WIEN2K options, compiler linker setting file is
> > attached for reference (i have installed libopenblas package from
> > https://sourceforge.net/projects/openblas/
> > <https://sourceforge.net/projects/openblas/>)
> >
> > Thanks,
> > A. Kumar
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at 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
> >
>
> --
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
> _______________________________________________
> Wien mailing list
> Wien at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210403/11176aaa/attachment.htm>