polarizability calculations

[satya]

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

 

   

[marta bon]

Dear CP2K users,
I came across this message and I have the following question: is it right that I cannot calculate the polarizability tensor with the PBE exchange correlation functional?

Thank you very much.


Marta

[hut...@chem.uzh.ch]

Hi

I cannot see to what message you refer to.

Polarizability calculations should work without problems for GGA
functionals (like PBE).

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp...@googlegroups.com
From: marta bon
Sent by: cp...@googlegroups.com
Date: 02/25/2015 12:25PM
Subject: [CP2K:6157] Re: polarizability calculations

--

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.

To post to this group, send email to cp...@googlegroups.com.

Visit this group at http://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

[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

[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

--

Iain Bethune
Technical Programme Manager, STFC Hartree Centre

Email: iain.b...@stfc.ac.uk<mailto:iain.b...@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

@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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To post to this group, send email to cp...@googlegroups.com<mailto:cp...@googlegroups.com>.
Visit this group at https://groups.google.com/group/cp2k.