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<span style="background-color:rgb(255, 255, 255);display:inline !important">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.</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> 03 March 2021 15:51<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] ibrav (QE)</font>
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<div dir="ltr">Please plot them with the same x and y ranges and dimensions.<br>
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<div dir="ltr" class="x_gmail_attr">On Wed, Mar 3, 2021 at 2:34 PM sally issa <<a href="mailto:sally.issa1@outlook.com">sally.issa1@outlook.com</a>> wrote:<br>
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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.</div>
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Thank you</div>
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Sally ISSA</div>
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<div id="x_gmail-m_5760001650636947440divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
<b>Sent:</b> 03 March 2021 15:14<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] ibrav (QE)</font>
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<div>They look pretty much the same to me, except being plot with a different range along x</div>
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<span style="font-size:0.9em; color:gray">Lorenzo Paulatto - Paris<span></span></span></div>
<div>On Mar 3 2021, at 1:55 pm, sally issa <<a href="mailto:sally.issa1@outlook.com" target="_blank">sally.issa1@outlook.com</a>> wrote:</div>
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<pre style="background-color:rgba(0,0,0,0.05); padding:0.2em 1em"><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif"><font style="font-family:monospace"><font style="font-family:Liberation Sans"> 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).</font></font></font></font></pre>
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<pre style="background-color:rgba(0,0,0,0.05); padding:0.2em 1em"><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif"><font style="font-family:monospace"><font style="font-family:Liberation Sans">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.</font></font></font></font></pre>
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<pre style="background-color:rgba(0,0,0,0.05); padding:0.2em 1em"><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif"><font style="font-family:monospace"><font style="font-family:Liberation Sans">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.</font></font></font></font></pre>
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<pre style="background-color:rgba(0,0,0,0.05); padding:0.2em 1em"><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif"><font style="font-family:monospace"><font style="font-family:Liberation Sans">Thank you</font></font></font></font></pre>
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<div><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif">Sally ISSA</font></font></div>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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