<div dir="ltr">Dear Khadije<div><br></div><div><div>1. For ibrav=0 you should specify the lattice parameter celldm(1) or "a" and not all celldms.</div><div>2. If you study a surface why you have used the smallest vector for the z-direction ? in this way you have made a cage not a surface.</div>
<div> Use larger vector in the direction that you expect to make a surface and do more exercises about surfaces before solving this problem.</div></div><div><br></div><div>I hope it helps. </div><div class="gmail_extra">
<br clear="all"><div><br> Best Wishes, m<br><br> <br> <br><br><br>----------------------------------------<br>
Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br><a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div>
</div>
<br><br><div class="gmail_quote">On Sat, Apr 19, 2014 at 12:45 PM, raha khalili <span dir="ltr"><<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear QE users<br><div class="gmail_quote"><div dir="ltr"><div><br></div><div>I want to construct Au111 surfaces. But my output file seems to be incorrect. Could you help me for it?</div><div><br></div><div>
Input:</div><div><div>&control</div><div> calculation = 'relax'</div><div> restart_mode='from_scratch',</div><div> prefix='au',</div><div> tprnfor = .true.</div><div> pseudo_dir = '/home/khalili/espresso-5.0.2/pseudo',</div>
<div> outdir='./'</div><div> /</div><div> &system</div><div> ibrav= 0, celldm(1)=6.0, celldm(2)=1, celldm(3)=0.222460766,</div><div> nat= 13, ntyp= 1,</div><div> noncolin=.true.,</div><div> lspinorb=.true.,</div>
<div> starting_magnetization(1)=0.0,</div><div> ecutwfc = 27.0,</div><div> ecutrho = 391.0,</div><div> occupations='smearing',</div><div> smearing='fd',</div><div> degauss=0.001</div><div>
/</div><div> &electrons</div><div> diagonalization='david'</div><div> electron_maxstep = 500,</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> conv_thr = 1.0d-6</div>
<div> /</div><div>&ions</div><div> ion_dynamics = 'bfgs'</div><div>/</div><div>ATOMIC_SPECIES</div><div> Au 196.966 Au.rel-pz-dn-rrkjus_psl.0.1.UPF</div><div>ATOMIC_POSITIONS </div><div>Au 2.949785413 3.672551581 0.719332431</div>
<div>Au 2.742687251 2.865572222 0.719332431</div><div>Au 3.563230179 3.098796549 0.719332431</div><div>Au 3.356132017 2.291817190 0.719332431</div><div>Au 3.534436578 1.470557957 0.051950134</div>
<div>Au 3.732270300 2.268356755 0.051950134</div><div>Au 3.928237209 3.069472551 0.051950134</div><div>Au 2.912648680 2.043258658 0.051950134</div><div>Au 3.119592323 2.850332820 0.051950134</div>
<div>Au 3.343806277 3.659523280 0.051950134</div><div>Au 2.299120168 2.617060049 0.051950134</div><div>Au 2.523263349 3.426298953 0.051950134</div><div>Au 2.730361511 4.233278312 0.051950134</div>
<div>CELL_PARAMETERS</div><div>6.0 0.0 0.0</div><div>0.0 6.0 0.0</div><div>0.0 0.0 1.334764594</div><div>K_POINTS {Automatic}</div><div> 1 1 4 1 1 1</div><div><br></div><div>output: </div></div><div>
<div>ATOMIC_POSITIONS (alat)</div><div>Au 2.937386209 3.582923161 0.719330203</div><div>Au 2.593545725 2.740963547 0.719333040</div><div>Au 3.670168686 3.044796914 0.719331555</div><div>Au 3.326200204 2.202685361 0.719334648</div>
<div>Au 3.478788201 1.670372948 0.051951374</div><div>Au 3.865644556 2.412608619 0.051953914</div><div>Au 4.175978091 3.185452798 0.051947555</div><div>Au 2.759515725 2.097309245 0.051954205</div>
<div>Au 3.133871517 2.883011335 0.051949504</div><div>Au 3.504225226 3.675472063 0.051948273</div><div>Au 2.091449270 2.593809644 0.051950705</div><div>Au 2.407897276 3.365285757 0.051948060</div>
<div>Au 2.790900569 4.112185484 0.051947893</div><div>End final coordinates</div></div><div><br></div><div>Any help will be appreciated. </div><span class="HOEnZb"><font color="#888888"><span><font color="#888888"><div>
<div>-- <br></div></div></font></span></font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"><font color="#888888"><div dir="ltr"><div>Khadije Khalili</div><div>Ph.D Student of Solid-State Physics</div><div>Department of Physics</div><div>University of Mazandaran</div><div>
Babolsar, Iran</div><div><a href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div>
<div> </div></div>
</font></span></div>
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