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 < [email protected]> 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 >
