[QE-users] ibrav (QE)

[Lorenzo Paulatto]

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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