[CP2K:4671] help me to calculate the band structure of the gamma point

[Ari Paavo Seitsonen]

Dear Mohamed,

  Oh, if I understand you correctly, _that_ is much easier, just to get the
band gap: You can print out the eigenvalues (if you use the OT method,
please have a look in the section '&MO_CUBES ... &END MO_CUBES') and see
the difference between the lowest unoccupied and highest occupied state.

    Greetings,

       apsi


2013/10/6 mohamed khuili <khuili... at gmail.com>

> thank you Mr. Ari Paavo Seitsonen for your explanation, I ask you there's
>  a command to add to my program to get the gap of such a system
>
>
>
>
> 2013/10/6 Ari Paavo Seitsonen <ari.p.s... at gmail.com>
>
>> Dear Mohamed,
>>
>>   As CP2K/QuickStep only uses Gamma point, one has to do a back-folding
>> of the electronic states to the irreducible Brillouin zone. To my knowledge
>> this has not yet been implemented though. I know two-three papers where
>> such a scheme has been proposed, so if you or any one else is interested,
>> one can try to do the implementation.
>>
>>     Greetings from Zurich,
>>
>>        apsi
>>
>>
>> 2013/10/5 mohamed khuili <khuili... at gmail.com>
>>
>>> I want you to help me calculate the band structure of the gamma point is
>>> that it is possible and how to insert it into the file input
>>> thank you very much
>>>
>>> --
>>> 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... at googlegroups.com.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> Visit this group at http://groups.google.com/group/cp2k.
>>> For more options, visit https://groups.google.com/groups/opt_out.
>>>
>>
>>
>>
>> --
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>   Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
>>   Physikalisch-Chemisches Institut der Universität Zürich
>>   Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
>>
>> --
>> 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... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/groups/opt_out.
>>
>
>  --
> 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... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>



-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari P Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Physikalisch-Chemisches Institut der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20131006/9e36eb8c/attachment.htm>