Hello SIESTers, I am trying to do some calculations using van der Waals functionals as proposed by J.Klimes, D.R.Bowler, and A.Michaelides, JPCM 22, 022201 (2009).
To do that, I did the following steps: -) compile successfully the trunk433 version (tested the vdW examples) -) for each atom of my system (C, O, N, H), use the INP files from the SIESTA pseudopotential database (for GGA) -) in each INP file, change pb by vk in order to generate the vdW pseudopotential using the ATOM program -) in the SIESTA input file, set: XC.functional VDW XC.authors KBM Then, when running SIESTA, the program stops and I got the following error: ******************************************************* atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3.3 Troullier-Martins Total valence charge: 6.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: VDW KBM xc_check: WARNING: Pseudopotential generated with Unknown atomic XC code functi$ V l=0 = -2*Zval/r beyond r= 2.2432 V l=1 = -2*Zval/r beyond r= 2.2432 V l=2 = -2*Zval/r beyond r= 2.2432 V l=3 = -2*Zval/r beyond r= 2.2432 All V_l potentials equal beyond r= 1.4482 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.2432 Using large-core scheme for Vlocal atom: Estimated core radius 2.24324 atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.63911 atom: Maximum radius for r*vlocal+2*Zval: 2.27146 GHOST: WARNING: Ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 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 ******************************************************* How can I "fix" this? Best regards, Camps
