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
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