Thanks for your reply Salvador. The pseudo was taken from the siesta database which uses the cutoff radii shown. Such pseudopotential does not show any ghost states when running under LDA or GGA. I've seen other messages in this listserve where people had similar problems but the solution is not shown.
Hopefully I can follow your advice and develop my own pseudpotential for Hydrogen in van der waals DFT. However, I was hoping that someone had already found a solution to the same problem and was willing to share the pseudopotential. Thank, -- Matias Matias Soto C. Ph.D. Program MSNE Department Rice University On Wed, Sep 30, 2015 at 1:10 PM, Salvador Barraza-Lopez <[email protected]> wrote: > Dear Matias, > Let me provide the following advice. > > The channel showing ghosts is the p-one (L=1), so it is not that relevant > for the problem, L=0 is not giving you ghosts. > > So I suggest that you vary the radii for the L=1 channel on the INP file. > I could not tell you how to change it, since one has to try by hand. > > Then, you would want to run a calculation with these pseudos on known > environments (water molecule, and so on), and see if you match all-electron > results (bond distances, eigenvalues). That way you would know your pseudo > is good, or you could improve if it is not. > > Of course, there may be somebody who could provide a working one for you; > I've not worked with that element and that pseudo. But even in that case, > you may want to ask the person who is giving it to you, or you may want to > look at it yourself, as of how the pseudo is performing. > > I hope these comments are helpful. > > Best regards, > -Salvador > > ________________________________________ > From: [email protected] <[email protected]> on behalf of > Matias Soto <[email protected]> > Sent: Wednesday, September 30, 2015 12:59 PM > To: [email protected] > Subject: [SIESTA-L] Question about pseudopotential vdw for Hydrogen atom > > Hello SIESTA users, > > I know this question has been asked before but I couldn't find the message > where the solution has been shown. > > I need to generate psf file for hydrogen. I changed from ca to vw in inp > file > when generating psf file in ATOM program. When I run calculation for single > hydrogen atom using siesta-trunk-462 I get messages about ghost states: > > atom: Called for H (Z = 1) > > read_vps: Pseudopotential generation method: > read_vps: ATM3.3.2 Troullier-Martins > Total valence charge: 1.00000 > > xc_check: Exchange-correlation functional: > xc_check: VDW Dion-Rydberg-Schroeder-Langreth-Lundqvist > V l=0 = -2*Zval/r beyond r= 1.3816 > V l=1 = -2*Zval/r beyond r= 1.3816 > V l=2 = -2*Zval/r beyond r= 1.3644 > All V_l potentials equal beyond r= 1.2977 > This should be close to max(r_c) in ps generation > All pots = -2*Zval/r beyond r= 1.3816 > > VLOCAL1: 99.0% of the norm of Vloc inside 25.776 Ry > VLOCAL1: 99.9% of the norm of Vloc inside 58.745 Ry > atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.52711 > atom: Maximum radius for r*vlocal+2*Zval: 1.28155 > GHOST: No ghost state for L = 0 > GHOST: WARNING: Ghost state for L = 1 > GHOST: No ghost state for L = 2 > KBgen: WARNING: Ghost states have been detected > KBgen: WARNING: Some parameter should be changed in the > KBgen: WARNING: pseudopotential generation procedure. > Stopping Program from Node: 0 > > I am using: > XC.functional VDW > XC.authors DRSLL > > If someone could please provide working parameters for hydrogen > pseudopotential for van der waals exchange-correlation. > > Thank you! > > > Matias Soto C. > Ph.D. Program > MSNE Department > Rice University > >
