<div dir="ltr"><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></div>