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Hi;</div>
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I have checked both for my systems and have not seen any differences, as long as the kpoints are converged enough in the sci calculations. </div>
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<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
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<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
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<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
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<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span></p>
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<span style="font-family:"Times New Roman",Times,serif">P</span><span style="font-family:"Times New Roman",Times,serif">hone: +1-215-906-23-92</span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family:"Times New Roman",Times,serif">
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Hongyi Zhao <hongyi.zhao@gmail.com><br>
<b>Sent:</b> Saturday, August 8, 2020 7:50 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] The relationship between bands and nscf.</font>
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<div class="PlainText">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]<br>
<br>
<br>
Hi,<br>
<br>
A dos calculation needs a previous nscf calculation, but this is not<br>
the necessity for bands calculation.<br>
<br>
So, my question is if I want to obtain band structure and dos of my<br>
system, I can have the following two paths:<br>
<br>
1. Path one:<br>
(vc-)relax | scf --> bands<br>
|___> nscf ( with denser k-points grid ) --> dos<br>
<br>
1. Path two:<br>
<br>
(vc-)relax | scf --> nscf ( with denser k-points grid ) --> bands<br>
|____> dos<br>
<br>
What's the differences between them and which path is preferable?<br>
<br>
Best regards<br>
--<br>
Hongyi Zhao <hongyi.zhao@gmail.com><br>
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