[CP2K:10472] Band structure calculation with external periodic potential

[Roman Dmitriev]

Thanks again. I’ve already looked through that section, it seems to be what I need. I’ll check the source file to make sure that I understand things correctly.

Appreciate your help.

Best regards,
Roman Dmitriev.

> On Jun 30, 2018, at 2:05 PM, Matt W <mattwa... at gmail.com> wrote:
> 
> Look in qs_external_potential.F for the code.
> 
> It is quite flexible. You can supply a function in analytic form in this section <https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/EXTERNAL_POTENTIAL.html>. You should be able to set up a periodic external potential without any coding, I think.
> 
> Matt  
> 
> On Saturday, June 30, 2018 at 8:00:12 PM UTC+1, NGastaPooh wrote:
> 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 <matt... 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 <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
>> 
>> -- 
>> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/1shC8Lc39_c/unsubscribe <https://groups.google.com/d/topic/cp2k/1shC8Lc39_c/unsubscribe>.
>> To unsubscribe from this group and all its topics, send an email to cp2k+... at googlegroups.com <>.
>> To post to this group, send email to cp... at googlegroups.com <>.
>> Visit this group at https://groups.google.com/group/cp2k <https://groups.google.com/group/cp2k>.
>> For more options, visit https://groups.google.com/d/optout <https://groups.google.com/d/optout>.
> 
> 
> -- 
> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
> To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/1shC8Lc39_c/unsubscribe <https://groups.google.com/d/topic/cp2k/1shC8Lc39_c/unsubscribe>.
> To unsubscribe from this group and all its topics, send an email to cp2k+uns... at googlegroups.com <mailto:cp2k+uns... at googlegroups.com>.
> To post to this group, send email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> Visit this group at https://groups.google.com/group/cp2k <https://groups.google.com/group/cp2k>.
> For more options, visit https://groups.google.com/d/optout <https://groups.google.com/d/optout>.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180630/31a57f6a/attachment.htm>