Using the MCY3 functional in CP2K

Leopold Talirz leopold... at gmail.com
Tue Mar 24 17:38:57 UTC 2015


Dear forum,

I am new to hybrid functionals in cp2k and would like to do a calculation 
using the MCY3 functional (see 
http://scitation.aip.org/content/aip/journal/jcp/126/19/10.1063/1.2741248 for 
the corresponding publication). There are some hints in the cp2k 
documentation, but I haven't quite figured out how to set it up. 

Currently, my XC section looks like this

 &XC
     &ADIABATIC_RESCALING
       LAMBDA 0.71
       OMEGA 0.2
     &END ADIABATIC_RESCALING


     &XC_FUNCTIONAL
       &BECKE88_LR_ADIABATIC
         LAMBDA 0.71
         OMEGA 0.2
         SCALE_X 1.05601
       &END BECKE88_LR_ADIABATIC
       &LYP_ADIABATIC
         LAMBDA 0.71
       &END LYP_ADIABATIC
     &END XC_FUNCTIONAL


     &HF
       &SCREENING
         EPS_SCHWARZ 1.0E-9
         EPS_SCHWARZ_FORCES 1.0E-9
         SCREEN_ON_INITIAL_P T
         SCREEN_P_FORCES T
       &END SCREENING
       FRACTION 0.94399
     &END HF
   &END XC

but cp2k complains

*****************************************************************************
 *** 18:22:25 ERRORL2 in xc_adiabatic_utils:rescale_xc_potential processor 
***
 *** 0  :: err=-300 For this kind of adiababatic hybrid functional 2 HF   
 ***
 *** sections have to be provided.  Please check your input file.         
 ***
 *****************************************************************************

Could you please explain, why I need two HF sections and what they should 
contain? Please also point out other mistakes in the XC section, if you see 
any. 
Attached you find the complete input (which is simply a test for H2O).

Thanks a lot,

Best,
Leopold

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