[Wien] Pairhess error

Ashwani Kumar ashwani.ism at gmail.com
Tue Mar 30 13:36:46 CEST 2021


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

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/)

Thanks,
A. Kumar
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