[Pw_forum] kpint.x

[Filipe Camargo Dalmatti Alves Lima]

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>*
>
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-- 
_________________________________________
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)
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