Hi Marcos, I have also had some trouble with the ghost state warning when using vdW pseudos in trunk-462. In some cases, pseudos that I had used with trunk-458 without getting the warning caused the warning in trunk-462. I found that small changes to the rc values used to generate the pseudos sometimes resulted in a pseudo that didn’t lead to the ghost state warning (e.g., if something like an rc of 1.20 led to a pseudo that caused the warning, sometimes a pseudo with rc of 1.19 didn’t). However, I never figured out exactly what was going on.
Mike > On Sep 2, 2015, at 1:17 PM, I. Camps <[email protected]> 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 > <[email protected] <mailto:[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 >
