polarizability calculations

satya satyanaray... at gmail.com
Mon Jun 9 08:32:21 UTC 2014


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





 
   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140609/f632519a/attachment.htm>


More information about the CP2K-user mailing list