[CP2K:10470] Band structure calculation with external periodic potential

Roman Dmitriev roma... at gmail.com
Sat Jun 30 19:00:02 UTC 2018

Hello Matt,

Thank you very much for your answer. I want to periodically shift electronic charge density throughout a periodic solid to create a charge density "wave". The next step would be to observe the effect of such density change on a band structure of the solid. 

As far as I understood from your answer, the only way is to go with external potential. Does it sound right? If so, could you please direct me to the source file for it?

Thanks in advance.

Best regards,
Roman Dmitriev.
> On Jun 30, 2018, at 10:42 AM, Matt W <mattwa... at gmail.com> wrote:
> Hi,
> there are, in principle, several ways of applying an electric field. The only way that makes proper sense for a periodic solid is the periodic efield <https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html>
> .  I would be (very) surprised if it works with k-points. The main methods are in qs_efield_berry.F. 
> See 
>  Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David. 
>  NATURE PHYSICS, 5 (4), 304-308 (2009). 
>  Ab initio molecular dynamics in a finite homogeneous electric field
>  Electric displacement as the fundamental variable in
>  electronic-structure calculations.
>  http://dx.doi.org/10.1038/NPHYS1185
> and
> Zhang, Chao, Jürg Hutter, and Michiel Sprik. "Computing the Kirkwood g-Factor by combining constant maxwell electric field and electric displacement simulations: application to the dielectric constant of liquid water." The journal of physical chemistry letters 7.14 (2016): 2696-2701.
> There is also a non periodic version that might be easier to follow (efield_utils.F) and a general external potential that could be applied. Depends what you want to do.
> Matt
> On Thursday, June 28, 2018 at 11:17:33 PM UTC+1, NGastaPooh wrote:
> Dear All,
> I need to utilize the ability of CP2K to subject the electrons to an externally imposed electric 
> field but am not sure as to exactly how this is implemented in the code. I would greatly appreciate 
> it, if anyone could provide me with some details or direct me to the sub-routine that accounts for the external potential implementation.
> I also have a separate question: what are the energy units in BAND_STRUCTURE routine output file? 
> Thank you in advance.
> Best regards,
> Roman Dmitriev
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