[Pw_forum] kpint.x

[Halima Zaari]

thanks for help
king Regards


2014-04-22 5:13 GMT+01:00 Filipe Camargo Dalmatti Alves Lima <
flima at if.usp.br>:

> Do you want to plot the band structure?
> The answer might be the Xcrysden. ( http://www.xcrysden.org/ <http://www.xcrysden.org/>) It can help you build the k point path to calculate the bands.
> The procedure to achiev it is: 1) Run a SCF calculation and make sure the
> electronic properties are converged. 2) Run a NSCF restarting from the SCF
> you made and use the k point path suggested by Xcrysden.
>
> or
>
> Do you want to know the number o K points generated by the Monkhorst-Pack?
> Check the Monkhorst pack original article:
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.13.5188
>
> Regards,
>
> Filipe
>
>
> On Mon, Apr 21, 2014 at 5:34 PM, Halima Zaari <halimazaari at gmail.com>wrote:
>
>> Dear quantum espresso users and developers
>> can you give me  a help to use k_point.x to generate a path from the
>> number of k_point
>> for expample in the case of 4*4*4 how i can find the direction of k_vector
>> thank you in advance
>>
>> --
>> H.ZAARI
>> PhD Student in laboratory of magnetism and physics of high energy
>> Faculty of Sciences in Rabat - Morocco
>> Email:
>> * halimazaari at gmail.com <boujnah.mourad at gmail.com>*
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> _________________________________________
> Filipe Camargo Dalmatti Alves Lima
> PhD Student
> University of São Paulo, Physics Institute, Materials Physics Department,
> Nanomol Group, Brazil.
> Phones:    (11) 3091-6881  (USP)
>                 (11) 97408-2755 (Vivo)
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
H.ZAARI
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Email:
* halimazaari at gmail.com <boujnah.mourad at gmail.com>*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140422/359a46b3/attachment.html>