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
