[Wien] Error while calculating elastic constant using IRelast

[Hamza Bouafia]

you can simply copy all the files of  SRC_IRelast/script-elastic/*  to
$WIENROOT.

Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien <
wien at zeus.theochem.tuwien.ac.at> a écrit :

> 02.06.2022 20:21, 413119008 at nitt.edu wrote:
> > When i tried to calculte elastic constant using IRelast i was
> > getting error as mentioned below.I dont know why the path of WIEN at k
> > library is shown while executing calljob_lapw.so i kindly request you to
> > look into this and help me to solve this error.
> ...
> >   next is setrmt
> >   specify nn-bondlength factor: (usually=2) [and optionally dlimit,
> ...
> > /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command
> > not found.
>
> I did not work with this IRelast, so can only write general words that
> there should be the settings in the package.
> As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking
> it to /WIEN2k_19.2/x will help.
>
> Best wishes
> Lyudmila Dobysheva
> ------------------
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