<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hi;</div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
Are you sure about your kpath and the way you have set them up in QE? I had the same problem for another system and it was due to the wrong kpoints.</div>
<div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<meta content="text/html; charset=UTF-8">
<div id="divtagdefaultwrapper" dir="ltr"><br>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;margin:0in 0in 0.0001pt">
<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<br>
</p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="color:rgb(0,0,0)">--------------------------------------</span><br>
</p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<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>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<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">
</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium">
<span style="font-family:"Times New Roman",serif"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif; font-size:12pt; margin-top:0px; margin-bottom:0px">
</p>
</div>
</div>
</div>
</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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 Larry Shi <larryshi02@gmail.com><br>
<b>Sent:</b> Tuesday, August 4, 2020 9:55 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Issue with Nanoribbon Band Structure of GeI</font>
<div> </div>
</div>
<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
<br>
<div>
<div dir="ltr">
<div>Dear QE gurus,</div>
<div><br>
</div>
<div>I am new to QE and I am currently trying to replicate the band structure for a GeI nanoribbon (<font face="arial, sans-serif" style=""><a href="https://doi.org/10.1103/PhysRevB.89.115429">https://doi.org/10.1103/PhysRevB.89.115429</a></font><span style="font-family:"Helvetica Neue",Helvetica,Roboto,Arial,sans-serif; font-size:14px">)</span>.
I passivated the Ge atoms with H atoms. When I run the band input file (below) after the SCF has been converged, the bands in the resulting band structure are all straight lines (they all have constant energy), which is absurd. I'm not sure where the issue
originates. </div>
<div><br>
</div>
<div>Any assistance would be greatly appreciated!</div>
<div><br>
</div>
<div><br>
</div>
<div>&CONTROL<br>
calculation = "bands"<br>
max_seconds = 5.18400e+06<br>
pseudo_dir = "C:\Users\User\.burai\.pseudopot"<br>
/<br>
<br>
&SYSTEM<br>
a = 4.62000e+01<br>
angle1(1) = 0.00000e+00<br>
angle1(2) = 0.00000e+00<br>
angle2(1) = 0.00000e+00<br>
angle2(2) = 0.00000e+00<br>
b = 7.01480e+00<br>
c = 3.00000e+01<br>
cosab = -5.00000e-01<br>
degauss = 1.00000e-02<br>
ecutrho = 1.00000e+02<br>
ecutwfc = 2.50000e+01<br>
ibrav = 8<br>
lspinorb = .FALSE.<br>
nat = 32<br>
nbnd = 128<br>
nspin = 1<br>
ntyp = 3<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
starting_magnetization(1) = 0.00000e+00<br>
starting_magnetization(2) = 0.00000e+00<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-07<br>
electron_maxstep = 200<br>
mixing_beta = 7.00000e-01<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
/<br>
<br>
&BANDS<br>
lsym = .FALSE.<br>
spin_component = 1<br>
/<br>
<br>
K_POINTS {tpiba_b}<br>
3<br>
Z 40<br>
gG 40<br>
Z 40<br>
<br>
ATOMIC_SPECIES<br>
Ge 72.61000 Ge.pbe-n-rrkjus_psl.1.0.0.UPF<br>
I 126.90447 I.pbe-mt_bw.UPF<br>
H 1.00794 H.pbe-rrkjus.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
H -2.005606 1.098069 29.911525<br>
Ge 0.019394 2.178887 0.673171<br>
Ge 1.988303 1.098069 29.911525<br>
I 0.170697 2.062988 3.223532<br>
I 2.089141 1.028047 27.356392<br>
H -2.005606 5.686290 0.673171<br>
Ge -0.036697 4.605472 29.911525<br>
I 0.064141 4.535450 27.356392<br>
Ge 4.069394 2.178887 0.673171<br>
Ge 6.038303 1.098069 29.911525<br>
I 4.220697 2.062988 3.223532<br>
I 6.139141 1.028047 27.356392<br>
Ge 2.044394 5.686290 0.673171<br>
Ge 4.013303 4.605472 29.911525<br>
I 2.195697 5.570391 3.223532<br>
I 4.114141 4.535450 27.356392<br>
Ge 8.119394 2.178887 0.673171<br>
Ge 10.088303 1.098069 29.911525<br>
I 8.270697 2.062988 3.223532<br>
I 10.189141 1.028047 27.356392<br>
Ge 6.094394 5.686290 0.673171<br>
Ge 8.063303 4.605472 29.911525<br>
I 6.245697 5.570391 3.223532<br>
I 8.164141 4.535450 27.356392<br>
Ge 12.169394 2.178887 0.673171<br>
H 14.138303 1.098069 29.911525<br>
I 12.320697 2.062988 3.223532<br>
Ge 10.144394 5.686290 0.673171<br>
Ge 12.113303 4.605472 29.911525<br>
I 10.295697 5.570391 3.223532<br>
I 12.214141 4.535450 27.356392<br>
H 14.138303 5.686290 0.673171<br>
</div>
</div>
<img style="width:2px; max-height:0; overflow:hidden" src="https://my-email-signature.link/signature.gif?u=951392&e=106985446&v=e8ec1cd9113201ebea08a6144336ae3ce3ba3134b9daa01124c5a635544dc99c">
</div>
</div>
</body>
</html>