Dear David, as the output says: calculation 'vc_relax' not allowed
And indeed vc_relax is not a valid calculation type. The valid string you have to insert is 'vc-relax'. Best, Giovanni On 03/27/2014 03:28 PM, 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140327/8d2f4f87/attachment.html
