the effect of XC_GRID section

jiabo le lejia... at 163.com
Mon Nov 10 18:51:38 UTC 2014


 

Does anyone know the effect of  section &XC_GRID for a CP2K input file, is 
this section necessary for running GEO-OPT? The XC functional I choose is 
PBE.

   &XC_GRID

         XC_SMOOTH_RHO NN10

         XC_DERIV SPLINE2_SMOOTH

      &END XC_GRID
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