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<p>Hi Imane</p>
<p><br>
</p>
<p>If you want to know about surface physics you should first read a good book.</p>
<p>I recommend: "Concepts in Surface Physics" by M.C. Desjonquères and D. Spanjaard.</p>
<p><br>
</p>
<p>As for the modelling in DFT: surfaces are usually described by "slabs".</p>
<p>Your input file looks fine expect that you did not consider the primitive cell of Au(111).</p>
<p>You are using a rectangular surface cell (with 2 atoms) while you should use the hexagonal one.
<br>
</p>
<p>Your structure is correct but there is no reason (else you have something specific in mind) to double the unit-cell.</p>
<p>If you are interested in surface bands you should also use much more layers!</p>
<p>3 layers is clearly not enough, especially if you want to get the Shockley states correctly.</p>
<p><br>
</p>
<p>Good luck</p>
<p><br>
</p>
<p>Cyrille<br>
</p>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Website: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0" id="LPNoLP">
http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2">COSMICS: <a href="https://youtu.be/7sadnJKS3X4" id="LPNoLP">
making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> users <users-bounces@lists.quantum-espresso.org> de la part de imane BEZZAOUI <imane.bezzaoui@ump.ac.ma><br>
<b>Envoyé :</b> mardi 11 octobre 2022 19:58:18<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> [QE-users] surface band structure of Au(111)</font>
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<div dir="ltr"><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">Dear All,</span><br style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">
<br style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">
<span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">I am interested in calculating the surface band structure and I am also familiar with how to calculate the
band structure of bulk material. <br>
</span></div>
<div dir="ltr"><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">My questions are:</span><br style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">
<br style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">
<span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">1) How does the surface band structure calculation differ from a bulk calculation?</span><br style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">
<span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">4) </span>how I choose my k-points high symmetry directions because when I used materials clouds, didn't give
me band structure like in literature</div>
<div>and i would calculate the band structure in that direction K-G-M-K but i can't set right k-points high symmetry directions,</div>
<div dir="ltr">/////</div>
<div><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)"><a href="http://scf.in">scf.in</a>
<br>
</span></div>
<div><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">////</span></div>
<div><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">Au(111) surface with 3 layers ,<span class="gmail-x193iq5w gmail-xeuugli gmail-x13faqbe gmail-x1vvkbs gmail-x10flsy6 gmail-x1lliihq gmail-x1s928wv gmail-xhkezso gmail-x1gmr53x gmail-x1cpjm7i gmail-x1fgarty gmail-x1943h6x gmail-x4zkp8e gmail-x41vudc gmail-x6prxxf gmail-xvq8zen gmail-xo1l8bm gmail-xzsf02u gmail-x1yc453h" dir="auto">I
already did test of convergence of Ecut and kp-t and vacuum</span></span></div>
<div><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">/////<br>
</span></div>
<div><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">&CONTROL<br>
calculation = 'scf'<br>
outdir = './'<br>
prefix = 'au'<br>
pseudo_dir = './'<br>
tprnfor = .true.<br>
tstress = .true.<br>
verbosity = 'high'<br>
restart_mode='restart',<br>
/<br>
&SYSTEM<br>
degauss = 1.4699723600d-02<br>
ecutrho = 1.8000000000d+02<br>
ecutwfc = 25<br>
ibrav = 0<br>
nat = 6<br>
ntyp = 1<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0800000000d-08<br>
electron_maxstep = 80<br>
mixing_beta = 4.0000000000d-01 <br>
/<br>
ATOMIC_SPECIES<br>
Au 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Au 0.0000000000 0.0000000000 0.0000000000<br>
Au -0.0000000000 0.6666670000 0.3920030000 0 0 1<br>
Au -0.0000000000 0.3333330000 0.1960010000<br>
Au 0.5000000000 0.1666670000 0.3920030000 0 0 1<br>
Au 0.5000000000 0.8333330000 0.1960010000<br>
Au 0.5000000000 0.5000000000 0.0000000000 <br>
K_POINTS automatic <br>
4 4 1 0 0 0<br>
CELL_PARAMETERS angstrom<br>
2.9132800000 0.0000000000 0.0000000000<br>
-0.0000007045 5.0459490000 0.0000000000<br>
0.0000000000 0.0000000000 12.1360490000</span></div>
<div dir="ltr"><span style="font-size:13px;color:rgb(51,51,51);font-family:"Lucida Grande","Open sans",Helvetica,Arial,sans-serif;background-color:rgb(250,250,250)">Thanks very much for your help.</span></div>
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