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
