How to set up OPBE in cp2k
    jia... at vt.edu 
    jia... at vt.edu
       
    Mon Jul 18 16:59:27 UTC 2016
    
    
  
Dear all,
I am a beginner in cp2k. I am working on the metal complex, some paper use 
the OPBE exchange correlation functional. I tried to set up the &XC section 
but I am not sure whether it's right or not. I am wondering anybody who are 
familiar with OPBE please help me point out if anything is wrong. 
*&XC*
     *&VDW_POTENTIAL*
         *DISPERSION_FUNCTIONAL* PAIR_POTENTIAL
         *&PAIR_POTENTIAL*
             *TYPE* DFTD2
             *REFERENCE_FUNCTIONAL* PBE
         *&END PAIR_POTENTIAL*
     *&END VDW_POTENTIAL*
         *&XC_FUNCTIONAL*
           *&PBE*
             *SCALE_X* 0
             *SCALE_C* 1
           *&END*
           *&OPTX*
             *SCALE_X* 1
           *&END OPTX*
         *&END XC_FUNCTIONAL*
*&END XC*
Many thanks
Jiamin Wang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160718/06f3b49b/attachment.htm>
    
    
More information about the CP2K-user
mailing list