[Pw_forum] Error in a vc_relax calculation

Ari P Seitsonen Ari.P.Seitsonen at iki.fi
Thu Mar 27 15:54:16 CET 2014


Dear David,

   'vc-relax' vs 'vc_relax' ?

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Thu, 27 Mar 2014, David Foster wrote:

> Dear Users,
> I have relaxed a bulk of Pd with "calculation=relax", but I get error when I change it with
>
> "calculation=vc-relax". I added the card needed to the input. I have attached input and
>
> its output containing the error.
>
> It will be appreciated if anyone help.
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry


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