[CP2K:10443] polarizability calculations

[Iain Bethune - UKRI STFC]

In case anyone googles and find this thread in future, the issue is addressed in rev18535 (CP2K 7.0) - all of the available XC_DERIV smoothing schemes are now available for use for polarisation and tddft calculations.

- Iain

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Iain Bethune
Technical Programme Manager, STFC Hartree Centre

Email: iain.b... at stfc.ac.uk<mailto:iain.b... at stfc.ac.uk>
Twitter: @IainBethune @PrimeGrid @CP2Kproject

Tel: +44 (0)1925 603735
Mob: +44 (0)7598317015
Addr: Hartree Centre, Sci-Tech Daresbury, Keckwick​,​ Warrington, WA4 4AD

On 22 Jun 2018, at 10:31, IBethune <iain.b... at stfc.ac.uk<mailto:iain.b... at stfc.ac.uk>> wrote:

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<http://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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