polarizability calculations

[IBethune]

In case others run into this in future, the solution is to select a 
smoothing method by adding the following to your &XC section;

&XC_GRID
  XC_DERIV  [NN10_SMOOTH|NN50_SMOOTH|SPLINE2_SMOOTH|SPLINE3_SMOOTH]
&END XC_GRID

Hopefully, we'll soon fix the code to enable all the other smoothing 
methods (including the default Fourier-space-only smoothing), but for now 
you need to select one of these 4 options.

- Iain

On Monday, June 9, 2014 at 9:32:21 AM UTC+1, satya wrote:
>
> Dear CP2K users,
>             I want to calculate the polarizability to obtain the Raman 
> spectra through analytical type, linear response in CP2K.2.5.0 version.  I 
> have used PBE exchange correlation functional (GGA) with D3 dispersion 
> correction for doing geometry optimization and frequency calculations. 
> Whereas, the same procedure for polarizability calculations, I came across 
> following error:
>
> 10:37:18 ERRORL2 in xc:xc_calc_2nd_deriv processor 0  :: err=-1000 ***
>  *** UNIMPLEMENTED, XC_DERIV method not implemented for GPW!
>
> To overcome this error, I have tried with LDA functional then 
> polarizability calcualations working fine. However, my geometry 
> optimization was done at GGA level which are not appropriate for LDA 
> calculations. 
>
> Can you please suggest us, any analytical method is implemented for GGA 
> functionals also in any new CP2K version. Your help would be 
> greatly appreciated.  Thanks in advance.
>
> Input file:
>
> &FORCE_EVAL
>   METHOD Quickstep
>   
>   &DFT
>     BASIS_SET_FILE_NAME  /home/satya/basis_sets/BASIS_SET
>     POTENTIAL_FILE_NAME  /home/satya/basis_sets/POTENTIAL
>
>     &MGRID
>       CUTOFF 220
>     &END MGRID
>      &PRINT 
>       &MOMENTS 
>       &END MOMENTS 
>     &END PRINT 
>
>     &QS
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>       MAX_SCF  100
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL Pade
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>
>   &PROPERTIES
>     &LINRES
>        MAX_ITER 2000
>        PRECONDITIONER FULL_ALL
>        EPS 1E-6
>        &POLAR
>           DO_RAMAN T
>        &END
>     &END
>   &END
>
>   &SUBSYS
>     &CELL
>       ABC 10.0 10.0 10.0
>     &END CELL
>     &COORD
>       @INCLUDE coor.xyz 
>     &END COORD
>     &KIND C
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q4
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q6
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
> &GLOBAL
>   PROJECT CO2
>   RUN_TYPE LINEAR_RESPONSE
> &END GLOBAL
>
>
>
>
>
>  
>    
>
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