<div dir="ltr"><div><div dir="auto">Hi,</div></div><div dir="auto"><br></div><div dir="auto">Thanks for your reply. I used the same k-points as in the literature; I tried both M-Γ-M and Z-Γ-Z. I'm guessing the problem has to do with my choice of ibrav since the k-points depend on it. I used ibrav=8 (orthorhombic). Is this the right Bravais lattice for a nanoribbon?</div><div dir="auto"><br></div><div>Thanks,<br>Larry</div></div><img src="https://my-email-signature.link/signature.gif?u=951392&e=107692396&v=6004a3b4d9e0067bca7d19254c053a186b480802d056e181e8c5dd50a43b91e9" style="width:2px;max-height:0;overflow:hidden"><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 10, 2020 at 3:56 PM Mona Asadinamin <<a href="mailto:Mona.a@uga.edu" target="_blank">Mona.a@uga.edu</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">
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Hi;</div>
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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>
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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="color:rgb(0,0,0)">--------------------------------------</span><br>
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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">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu" target="_blank"></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="gmail-m_-4111055184864175155gmail-m_-8078362789168934387m_2903806854467110509divRplyFwdMsg" 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">users-bounces@lists.quantum-espresso.org</a>> on behalf of Larry Shi <<a href="mailto:larryshi02@gmail.com" target="_blank">larryshi02@gmail.com</a>><br>
<b>Sent:</b> Tuesday, August 4, 2020 9:55 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Issue with Nanoribbon Band Structure of GeI</font>
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<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
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<div>Dear QE gurus,</div>
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<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"><a href="https://doi.org/10.1103/PhysRevB.89.115429" target="_blank">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>
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<div>Any assistance would be greatly appreciated!</div>
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<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>
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