Dear Siesta users, I’m trying to do some calculations using van der Waals functionals,so in the SIESTA input file, set: XC.functional VDW XC.authors BH For each atom of my system (B, C, H, N), I chose the .psf file in siesta pseudopotential database (GGA). But when I start the calculations, the program stopped and gave some warnings:
</basis_specs> 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 Berland-Hyldgaard V l=0 = -2*Zval/r beyond r= 1.3816 V l=1 = -2*Zval/r beyond r= 1.3816 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 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 Could you let me know how I can fix this problem?
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