Deal All, I know tried to replace the V atom with a C instead. After many CG steps, the same problem in the SCF run suddenly occured. Can it be an issue of compilation?
-Joachim -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of Joachim Fürst Sent: 5. november 2008 11:06 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium Dear All, The V3p are included in the PS I used (it should be anyway!!). So, yes, I agree, it is best to have it in there. I also agree that the SCF shouldn't behave like that with it being in there or not. -----Original Message----- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of [EMAIL PROTECTED] Sent: 5. november 2008 10:48 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium > Quoting Joachim Fürst <[EMAIL PROTECTED]>: > > Dear all, > I followed the discussion about the vanadium deposited on a graphene > sheet. > My experience with vanadium is that it is necessary to insert > semi-core states the 3p with the atom program. Yes I fully agree - V3p are important in order to obtain accurate results, but I don't think their absence was responsible for the "crazy SCF" behaviour, if (even not so good) V potential was working in other systems. > By the way is it scheduled in SIESTA to include soon or later > ultrasoft pseudo? Note that in Siesta the softness of the pseudopotential does not matter to such extent as it does in planewave codes (where this becomes expensive in terms of basis size). In Siesta, even deep pseudos can be (with a bit of luck) treated with appropriate basis sets. Hard cases which demand high mesh cutoffs are not a priori those where the pseudo is hard. Andrei Postnikov
