<div dir="auto">Dear expert and all<div dir="auto"><br></div><div dir="auto">I want to choose an energy window for my energy band calculation.</div><div dir="auto">So I want to know that how to define energy window in my bands input file.</div><div dir="auto">Already send in above mail.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 20, 2020, 7:38 PM Mona Asadinamin <<a href="mailto:Mona.a@uga.edu">Mona.a@uga.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Hi;</div>
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You can increase your "nbnd" in your scf calculations followed by bands calculations with the same nbnd. </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)" target="_blank" rel="noreferrer">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu" target="_blank" rel="noreferrer"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="color:rgb(0,0,0);font-family:"Times New Roman",Times,serif"> </span><span style="color:rgb(0,0,0);font-family:"Times New Roman",Times,serif">
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<div id="m_-7557036171235110948divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users-bounces@lists.quantum-espresso.org</a>> on behalf of Neelam Swarnkar <<a href="mailto:neelamswarnkar35@gmail.com" target="_blank" rel="noreferrer">neelamswarnkar35@gmail.com</a>><br>
<b>Sent:</b> Monday, July 20, 2020 3:23 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] energy band</font>
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<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
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<div>Dear expert and all <br>
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<div>I have done bands calculation , or fermi energy is -0.1382 Ry . <br>
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<div>but not received energy bands above this fermi energy , only received bands till -0.18 Ry energy .</div>
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<div>so, how can I calculate the above energy bands in my DFT calculation? I am using qe-6.3 .</div>
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<div>input file also attached.<br>
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<div>&control<br>
calculation = 'bands',<br>
prefix = 'Dope-Zn4Sb3_exc1',<br>
outdir = './tmp/'<br>
pseudo_dir = './'<br>
verbosity = 'high' <br>
<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1)= 23.1132402, <br>
celldm(3)= 1.016106614,<br>
nat = 12, <br>
ntyp = 3,<br>
nbnd = 80,<br>
<br>
ecutwfc = 27,<br>
ecutrho = 136<br>
<br>
/<br>
&electrons<br>
mixing_beta = 0.6<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF<br>
Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF<br>
Ge 64.00 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Ge 1.000000 0.866025 1.016107<br>
Zn 1.016107 1.000000 0.866025<br>
Zn 0.866025 1.016107 1.000000<br>
Zn -0.366025 -0.500000 -0.516107<br>
Zn -0.516107 -0.366025 -0.500000<br>
Zn -0.500000 -0.516107 -0.366025<br>
Sb -1.000000 -0.866025 -1.016107<br>
Sb -1.016107 -1.000000 -0.866025<br>
Sb -0.866025 -1.016107 -1.000000<br>
Sb 0.366025 0.500000 0.516107<br>
Sb 0.516107 0.366025 0.500000<br>
Sb 0.500000 0.516107 0.366025<br>
<br>
<br>
K_POINTS (crystal_b)<br>
10 <br>
<br>
0.00000 0.00000 0.00000 40 !l<br>
0.50000 0.00000 0.00000 40 !A<br>
0.33333 0.33333 0.00000 40 !K<br>
0.00000 0.50000 0.00000 40 !H<br>
0.00000 0.00000 0.00000 40 !M<br>
-0.00000 0.00000 0.50000 40 !L<br>
0.50000 0.00000 0.50000 40<br>
0.33333 0.33333 0.50000 40<br>
0.00000 0.50000 0.50000 40<br>
-0.00000 0.00000 0.50000 40<br>
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