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