[CP2K:4672] help me to calculate the band structure of the gamma point

[mohamed khuili]

thank you for your quick reply, I'll try right away
my greeting from  Morocco


2013/10/6 Ari Paavo Seitsonen <ari.p.s... at gmail.com>

> 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
>>>>
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>>>
>>>
>>>
>>> --
>>>
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>>   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
>>>
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>>
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>
>
>
> --
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   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
>
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