Hi Simane, I am using siesta trunk-348 which has VdW functional implemented, so I dont think thats the issue.
thanks, Prat On Fri, Nov 26, 2010 at 6:00 AM, Slimane Haffad <[email protected]>wrote: > hi Prathibha Ramaprasad > > i think that the XC.functional VDW is not included in the code CACUL > siesta, you can view different options for functional used by Siesta!! > > > > > --- En date de : *Ven 26.11.10, Prathibha Ramaprasad <[email protected]>* a > écrit : > > > De: Prathibha Ramaprasad <[email protected]> > Objet: [SIESTA-L] test silicon for equilibrium lattice constant using vdw > pseudo > À: [email protected] > Date: Vendredi 26 novembre 2010, 13h17 > > > Hi All, > > I am trying to do a simple simulation to plot the total energy vs lattice > constant for silicon using the VdW relativistic pseudopotential which I > generated and tested using the Atom tool. And my simulation just crashes. > However if I use LDA pseudo with the same input file, it works just fine. I > am wondering if anybodyelse here had similar problems or maybe I am doing > something wrong here that I just cant see. Any help is greatly appreciated. > Attached are my input file and vwr pseudo. > > Thanks, > PR > > >
