Thanks, Camps. I will download trunk-458 and try it out. Would you mind sharing your inputs for the pseudopotential generation, just for checks?
Marcos On Wed, Sep 2, 2015 at 4:17 PM, I. Camps <ica...@gmail.com> wrote: > Hello, > > I generated the vdW pseudos with trunk-458 with the DRSLL and LMKLL > functionals without the ghost problem for H, C, O and N. I used the INP > files from SIESTA pseudopotentials webpage. > > > []'s, > > @mps > > On Wed, Sep 2, 2015 at 4:06 PM, Marcos Veríssimo Alves < > marcos.verissimo.al...@gmail.com> wrote: > >> Hi all, >> >> I am trying to generate pseudos for H with the vdW functionals and use >> them in vdW calculations using trunk-462 for the H2 molecule. However, I am >> running into ghost states when I try running the calculation for the H2 >> molecule with the DRSLL, LMKLL, C09 and BH functionals. >> >> I tried using my own generated C09 pseudo, and also a standard PBE pseudo >> (downloaded from the siesta pseudo database), with all the vdW functionals, >> and I find that for both pseudos, DRSLL, LMKLL, C09 and BH functionals. >> This leads me to believe that it is not really a problem of the pseudo, >> even because I tried changing the rc for the channel with the ghost state >> for H (2p). >> >> Now my collaborators have called my attention to an undocumented flag >> that allows one to ignore ghost states and proceed normally with the >> calculations. As far as I know, this is a quite dangerous thing to do. Is >> there any rule of thumb for deeming a certain system safe, or is it just >> the results of the calculations of the properties of the system of interest >> being correct that would allow me to conclude this? >> >> Cheers, >> >> Marcos >> > >
