[Wien] Pairhess error

[Laurence Marks]

TiC is fcc ( the one in the lecture notes) and has no variable atomic
positions. Hence pairhess is correctly giving you that message. Maybe you
meant to use TiO2?

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, Mar 30, 2021, 06:38 Ashwani Kumar <ashwani.ism at gmail.com> wrote:

> 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://urldefense.com/v3/__https://wien.zeus.theochem.tuwien.ac.narkive.com/XGUxEuMP/pairhess-error__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1s3npmuOridSF9y68loxoJywV8vU9PIQVXkB4YI8w0igqBn-j1OZbCW_-6SSDgZb1lUzg$>
>
> i even tried "x pairhess -copy" but no use. Above thread discuss
> installation related issues. I have checked compile messages and everything
> fine there. Please help me understand where the problem lies and how to
> resolve it. WIEN2K options, compiler linker setting file is attached for
> reference (i have installed libopenblas package from
> https://sourceforge.net/projects/openblas/
> <https://urldefense.com/v3/__https://sourceforge.net/projects/openblas/__;!!Dq0X2DkFhyF93HkjWTBQKhk!D1s3npmuOridSF9y68loxoJywV8vU9PIQVXkB4YI8w0igqBn-j1OZbCW_-6SSDik_4xS8Q$>
> )
>
> Thanks,
> A. Kumar
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