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
