DO_RAMAN with gga

Matt W mattwa... at gmail.com
Fri Apr 20 09:08:32 CEST 2018


Hi,

you need to apply smoothing to the XC derivative part of the calculation. 
For instance

      &XC_GRID
         XC_DERIV NN50_SMOOTH
      &END


https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_GRID.html#XC_SMOOTH_RHO


I think this is just a legacy requirement. 


Note that this will effectively slightly change you XC functional, so do not compare total energies with calculations with different smoothing parameters. 


See the original QS paper for more details.


Matt




On Friday, April 20, 2018 at 7:50:59 AM UTC+1, mottarello wrote:
>
> Dear CP2K community,
>    I have just tried to run a linear response calculation requiring the 
> DO_RAMAN keyword. The problem is that the calculation with the PBE or the 
> BLYP xc functional did not work and the following message appears in the 
> standard output:
> "UNIMPLEMENTED, XC_DERIV method not implemented for GPW!"
> When I have tried to run the calculation with the PADE functional, it 
> worked well. I used both the cp2k 2.5 and the cp2k 5.0 version and in both 
> cases I received the same error message. I attach my input file and my 
> coordinate file. I have looked in the forum for a solution but without any 
> success. 
> thanks in advance
> Alessandro
>
>
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