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-boun...@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.gianno...@gmail.com> Sent: 03 March 2021 15:51 To: Quantum ESPRESSO users Forum <users@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.is...@outlook.com<mailto: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<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Lorenzo Paulatto <paul...@gmail.com<mailto:paul...@gmail.com>> Sent: 03 March 2021 15:14 To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org<mailto: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<mailto: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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto: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
_______________________________________________ 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
