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
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