Hi Mike and Camps, That's weird. Perhaps a change in the XC library of 462? Thanks a lot for sharing. I'll use 458 to make the tests.
Cheers, Marcos On Wed, Sep 2, 2015 at 4:54 PM, Michael R. C. Williams < [email protected]> wrote: > 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]> 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 >> > > >
