[QE-users] ibrav (QE)

[sally issa]

 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210303/4fa19387/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: remplissage-Zr-ibrav=0.png
Type: image/png
Size: 34862 bytes
Desc: remplissage-Zr-ibrav=0.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210303/4fa19387/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: remplissage-Zr_ibrav=3.png
Type: image/png
Size: 39647 bytes
Desc: remplissage-Zr_ibrav=3.png
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210303/4fa19387/attachment-0001.png>