[CP2K:8947] dielectric function calculation

[Fernan Saiz]

Hi,
Thanks for the reply. In this case, I guess CP2k should be able to write a 
CUBE output file with epsilon(x,y,z) once a external potential is applied, 
shouldn't it?

I can implement an external potential by writing in the input file: 

&FORCE_EVAL
  &DFT
    &EXTERNAL_POTENTIAL
      FUNCTION (A/B)*X
      PARAMETERS A B
      VALUES [eV] 5.0 [angstrom] 1000.0
    &END 
  &END 
&END 

But to print the dielectric constant epsilon(x,y,z) in CUBE files, I am 
writing the following commands:

&FORCE_EVAL
  &DFT
    &PRINT

      &IMPLICIT_PSOLVER
        &DIELECTRIC_CUBE
          &EACH
            JUST_ENERGY 1
          &END EACH
          FILENAME diel/data_diel
        &END DIELECTRIC_CUBE
      &END IMPLICIT_PSOLVER

    &END 
  &END 
&END 

Unfortunately, this second paragraph of commands does not write anything in 
my working directory. Am I using the wrong commands?

Regards, 
 - Fernan

On Tuesday, April 18, 2017 at 3:09:50 PM UTC+1, jgh wrote:
>
> Hi 
>
> I think all the parts needed to do such a calculation are available, 
> but there is no such keyword to let the code do it automatically. 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Fernan Saiz 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 04/15/2017 12:06PM 
> Subject: [CP2K:8947] dielectric function calculation 
>
> Hello all, 
> I would like to ask if CP2k is able to calculate the high-frequency 
> dielectric function epsilon(z) as a function of a given direction z as 
> formulated by Fu. et al. PRB 57, 6967 (1998). As a further reference, the 
> all-electron code CRYSTAL14 has it implemented using a finite field 
> perturbation method. 
>
>  Thanks, 
>  - Fernan Saiz, PhD 
> Department of Chemistry 
> Imperial College London 
>
>
>
>
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