[QE-users] ibrav (QE)

[sally issa]

Also with ibrav=0 for a centred cubic structure, I used 2 atoms (0 0 0) and (0.5 0.5 0.5). On the other hand, with ibrav=3 for cc structure I use a single atom (0 0 0) and I saw my structure on xcrysden ... its well built so I didn't understand why with ibrav=0 the filling of d shell is bad.

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: 03 March 2021 15:51
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] ibrav (QE)

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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>>
Sent: 03 March 2021 15:14
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org<mailto: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<mailto: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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