<div dir="ltr"><div dir="ltr"><div dir="ltr">Please plot them with the same x and y ranges and dimensions.<br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="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></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div>
<div id="gmail-m_5760001650636947440appendonsend"></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank you</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Sally ISSA</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_5760001650636947440divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
<div> </div>
</div>
<div>
<div>They look pretty much the same to me, except being plot with a different range along x</div>
<br>
<div>--<br>
<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>
<blockquote>
<div> </div>
<div><code>
<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>
</code><code>
<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>
</code><code>
<pre style="background-color:rgba(0,0,0,0.05);padding:0.2em 1em"></pre>
</code><code>
<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>
</code><code>
<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>
</code>
<div><font style="font-size:12pt"><font style="font-family:Calibri,Helvetica,sans-serif">Sally ISSA</font></font></div>
</div>
<div>_______________________________________________</div>
<div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div>
<div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div>
<div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
<img alt="Sent from Mailspring" style="border: 0px none; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/C1BD5562-AD33-4A77-ABBA-F4363E6595D7@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" width="0" height="0"></div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><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><br></div></div></div></div></div>