DO_RAMAN with gga

[mottarello]

Thanks!!

Il giorno venerdì 20 aprile 2018 09:08:33 UTC+2, Matt W ha scritto:
>
> 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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