Dear all,
I am working on transistors with K as dopant. I am using GGA, PBE with the PSF files downloaded from the link http://icmab.cat/leem/siesta/Databases/Pseudopotentials/periodictable-intro. html On running SIESTA I come across an error. For each atomic elements (for example "S")I use, the SIESTA generates S.POT.CONF file and in the .out file it shows as : atom: Called for S (Z = 16) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins read_vps: Valence configuration (pseudopotential and basis set generation): 3s( 2.00) rc: 1.63 3p( 4.00) rc: 1.76 3d( 0.00) rc: 1.94 Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.5917 V l=1 = -2*Zval/r beyond r= 1.7157 V l=2 = -2*Zval/r beyond r= 1.8962 All V_l potentials equal beyond r= 1.8962 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.8962 VLOCAL1: 99.0% of the norm of Vloc inside 12.073 Ry VLOCAL1: 99.9% of the norm of Vloc inside 27.515 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.28723 atom: Maximum radius for r*vlocal+2*Zval: 1.99338 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 And so on . however, for "K", atom: Called for K (Z = 19) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins read_vps: Valence configuration (pseudopotential and basis set generation): 4s( 1.00) rc: 2.98 4p( 0.00) rc: 2.77 Total valence charge: 1.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction comcore: Pseudo-core radius Rcore= 6.007684 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 4.6788 V l=1 = -2*Zval/r beyond r= 4.6788 All V_l potentials equal beyond r= 2.9462 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 4.6788 Using large-core scheme for Vlocal atom: Estimated core radius 4.67876 atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.04317 atom: Maximum radius for r*vlocal+2*Zval: 4.73761 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 What's the reason for this? Am I using some a wrong PSF? Please help me out. Thanks in advance. Best, Jason
