[QE-users] ibrav (QE)

[Paolo Giannozzi]

Please plot them with the same x and y ranges and dimensions.

On Wed, Mar 3, 2021 at 2:34 PM sally issa <sally.issa1 at outlook.com> wrote:

>
> Thank you for your answer. No they are not the same, you fint here in
> attachement that when i use ibrav=0 and I define the cell parameter for
> sur, I find this fillings with this same range of x.
> Thank you
> Sally ISSA
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Lorenzo Paulatto <paulatz at gmail.com>
> *Sent:* 03 March 2021 15:14
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] ibrav (QE)
>
> They look pretty much the same to me, except being plot with a different
> range along x
>
> --
> Lorenzo Paulatto - Paris
> On Mar 3 2021, at 1:55 pm, sally issa <sally.issa1 at outlook.com> wrote:
>
>
>
>  I try to calculate the density of state of Nb which is stable in centered cubic. To do this I use ibrav = 0 and identify the cell_parameter. but with ibrav = 0 I get a number of electrons from the shell d = 7 electrons (instead of 10).
>
> I tried to do this with ibrav = 3 which is good for the centered cuubic (well defined in pw.x quantum espresso) and I remove the cell_parameter of course. I get a good number of electrons at the level of the layer d.
>
> so I would like to know please what is the difference at the level of ibrav = 0 and ibrav = 3 which affects the result of the number of electron. SEEN that if you put the input of ibrav = 0 or that of ibrav = 3 on xcrysden it gives you a well-formed centered cubic structure.
>
> Thank you
>
> Sally ISSA
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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