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
