[Wien] Pairhess error

[Peter Blaha]

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
> 
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-- 
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