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.bl...@tuwien.ac.at
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