Please plot them with the same x and y ranges and dimensions. On Wed, Mar 3, 2021 at 2:34 PM sally issa <sally.is...@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-boun...@lists.quantum-espresso.org> on behalf of > Lorenzo Paulatto <paul...@gmail.com> > *Sent:* 03 March 2021 15:14 > *To:* Quantum ESPRESSO users Forum <users@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.is...@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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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