Ok, so trunk-458 is way more limited in the number of available vdW functionals, in comparison with trunk-468. Problem is, my collaborators *do* want to test different functionals for their calculations.
So I followed Mike's advice: I changed a bit some rc's, and now only for two of the vdW functionals ghost states are detected for pseudos with the vdW functionals present in trunk-462: C09 and LMKLL. I tried changing the rc's for C09 in an automated and systematic way (sweeping all possible values of rc for the 1s and 2p channels in a range of values) and none of them was able to pass the ghost state detection. I will start the process for the LMKLL functional now, but I suspect the same will happen. Could there be a bug in the XC library, or somewhere else? Best regards, Marcos On Wed, Sep 2, 2015 at 5:05 PM, Marcos Veríssimo Alves < [email protected]> wrote: > 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 >>> >> >> >> >
