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Dear Bahadır,<br>
<br>
I haven't read the paper, so I don't know all the details, but
looking at your input file I see<br>
a problem which might explain differences (by the way what kind of
differences?)<br>
<br>
If you want to apply an electric field I think you should turn on
the dipole correction<br>
otherwise your result will depend on the cell dimension in the
non-periodic direction.<br>
See the paper by Bengtsson<br>
<a class="moz-txt-link-freetext" href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301</a><br>
<br>
Inputvariable 'dipfield'<br>
<br>
This related paper is also nice:<br>
<a class="moz-txt-link-freetext" href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.205426">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.205426</a><br>
<br>
Furthermore, the maximum of the saw needs to be in the vacuum
region, but in your<br>
input it is within the layer. Change emaxpos to something close to
0, or shift your<br>
coordinates to the origin with respect to z.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 11/20/2015 12:54 PM, Bahadır
salmankurt wrote:<br>
</div>
<blockquote
cite="mid:CADT9cuuqztLKvhb+sPOf_anr77ScGPdm2B6CA84d07Mge+59sw@mail.gmail.com"
type="cite">
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<div>Dear All,</div>
<div><br>
</div>
<div>I want to apply E field to the slab.</div>
<div><br>
</div>
<div> I have correctly obtained the band structure without E
field same as they did (page - 3) <a moz-do-not-send="true"
href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.085423">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.085423</a>
. But The problem occur when I apply E field. For example,
They obtained the band structure with nearly 0.5 eV band gap
under 5.4 V/nm( eamp = 0.0105, I guess)(page-8). But I got
the results in both band structure and band gap,
differently. I think I made a mistake. what is the mistate I
did? Actually, I really dont know how to apply e field
correctly. </div>
<div><br>
</div>
<div><br>
</div>
<div>Input parameter are given below.</div>
<div><br>
</div>
<div>Thanks for advice </div>
</div>
<div><br>
</div>
<div>***</div>
<div>
<div><font size="1">&control</font></div>
<div><font size="1"> calculation='scf'</font></div>
<div><font size="1"> restart_mode='from_scratch',</font></div>
<div><font size="1"> prefix='As',</font></div>
<div><font size="1"> tstress = .true.</font></div>
<div><font size="1"> tprnfor = .true.</font></div>
<div><font size="1"> pseudo_dir
='/home/hakan/tubitak/espresso-5.2.0/pseudo/',</font></div>
<div><font size="1">
outdir='/home/hakan/tubitak/As/efield/out/',</font></div>
<div><font size="1">! etot_conv_thr = 1.0E-4,</font></div>
<div><font size="1">! forc_conv_thr = 1.0D-3,</font></div>
<div><font size="1"> wf_collect=.true.,</font></div>
<div><font size="1">! verbosity='high',</font></div>
<div><font size="1"> tefield=.true.,</font></div>
<div><font size="1"> /</font></div>
<div><font size="1">&system</font></div>
<div><font size="1">nbnd=10,</font></div>
<div><font size="1"> ibrav=0,celldm(1)=1.8897,</font></div>
<div><font size="1"> nat= 2, ntyp=1,</font></div>
<div><font size="1"> ecutwfc =30.0,</font></div>
<div><font size="1"> ecutrho=120,</font></div>
<div><font size="1"> emaxpos=0.50,</font></div>
<div><font size="1"> eopreg=0.10,</font></div>
<div><font size="1"> edir = 3,</font></div>
<div><font size="1"> eamp = 0.0105,</font></div>
<div><font size="1"> /</font></div>
<div><font size="1"> &electrons</font></div>
<div><font size="1"> conv_thr = 1.0d-10,</font></div>
<div><font size="1"> mixing_beta = 0.3,</font></div>
<div><font size="1"> electron_maxstep=1000,</font></div>
<div><font size="1"> mixing_mode='local-TF',</font></div>
<div><font size="1"> /</font></div>
<div><font size="1">!&ions</font></div>
<div><font size="1">!ion_dynamics='bfgs'</font></div>
<div><font size="1">!/</font></div>
<div><font size="1">!&cell</font></div>
<div><font size="1">!cell_dofree='2Dxy'</font></div>
<div><font size="1">!/</font></div>
<div><font size="1">CELL_PARAMETERS</font></div>
<div><font size="1">3.598204297 0.000000000 0.000000000</font></div>
<div><font size="1">1.799099198 3.116138270 0.000000000</font></div>
<div><font size="1">0.000000000 0.000000000 18.0000</font></div>
<div><font size="1">ATOMIC_SPECIES</font></div>
<div><font size="1">As 74.921595 As.pbe-n-van.UPF</font></div>
<div><font size="1">ATOMIC_POSITIONS {crystal}</font></div>
<div><font size="1">As 0.333333326 0.333333330
0.558616161</font></div>
<div><font size="1">As 0.666666674 0.666666670
0.481383839</font></div>
<div><font size="1">K_POINTS {automatic}</font></div>
<div><font size="1">31 31 1 0 0 0</font></div>
</div>
<div><br>
</div>
<div>-- <br>
<div class="gmail_signature">
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<div><span style="font-size:12.8px"><br>
</span></div>
<div><span style="font-size:12.8px">Bahadır SALMANKURT</span></div>
<div><span style="font-size:12.8px">PhD student</span><span
style="font-size:12.8px"><br>
</span></div>
<div><span style="font-size:12.8px">Sakarya
University, TURKEY</span></div>
</div>
</div>
</div>
</div>
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</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
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