Thank you very much!
[]'s, Camps On Thu, Aug 15, 2013 at 1:46 PM, Madan Mithra. L. M <[email protected]>wrote: > Hi Camps, > > I used this pseudo (input provided) and it worked for me. The pseudo it > bit hard. > > - Madan > > > On Thu, Aug 15, 2013 at 6:54 PM, I. Camps <[email protected]> wrote: > >> 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 >> > > > > -- > ---------------------------------------- > Madan Mithra .L.M > Senior Research Fellow > Dept.of Physics > Indian Institute of Science > Bangalore - 560 012 > INDIA > ......................................... > Phone : 91-80-22932313 (Lab) > FAX : (080) 360 2602 > ---------------------------------------- >
