<div dir="ltr"><font face="arial, helvetica, sans-serif">Dear Dr. <span style="font-size:12.8px;white-space:nowrap">Thomas Brumme,</span></font><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap">Thank you for clear explanation. </span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap">And also I have changed my input file. now, Is everything ok? </span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap"><br></span></font></div><div><font face="arial, helvetica, sans-serif"><span style="font-size:12.8px;white-space:nowrap">****</span></font></div><div><font face="arial, helvetica, sans-serif"><div style=""><span style="white-space:nowrap"><font size="1">&control</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> calculation='scf'</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> restart_mode='from_scratch',</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> prefix='As',</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> tstress = .true.</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> tprnfor = .true.</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> pseudo_dir ='/home/hakan/tubitak/espresso-5.2.0/pseudo/',</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> outdir='/home/hakan/tubitak/As/efield/out/',</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">! etot_conv_thr = 1.0E-4,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">! forc_conv_thr = 1.0D-3,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> wf_collect=.true.,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">! verbosity='high',</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">tefield=.true.</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"><b>dipfield=.true.</b></font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> /</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">&system</font></span></div><div style=""><span style="white-space:nowrap"><font size="1">nbnd=10,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> ibrav=0,celldm(1)=1.8897,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> nat= 2, ntyp=1,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> ecutwfc =30.0,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> ecutrho=120,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"><b> emaxpos=0.95,</b></font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> eopreg=0.10,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> edir = 3,</font></span></div><div style=""><span style="white-space:nowrap"><font size="1"> </font></span><span style="font-size:x-small;font-family:arial,sans-serif">eamp = 0.0105,</span></div></font><font face="arial, helvetica, sans-serif"><div style=""><span style="white-space:nowrap"><font size="1"> /</font></span></div><div style=""><font size="1"><span style="white-space:nowrap">..</span></font><span style="white-space:nowrap;font-size:x-small">.</span></div><div style=""><font size="1"><span style="white-space:nowrap"><br></span></font></div><div style="font-size:12.8px;white-space:nowrap">****</div><div style="font-size:12.8px;white-space:nowrap"><br></div><div style="font-size:12.8px;white-space:nowrap">By the way, the difference is that , when <span style="font-size:12.8px">E field was </span><span style="font-size:12.8px">applied </span><span style="font-size:12.8px;font-family:arial,sans-serif">under 5.00 V/nm ( eamp = </span><span style="font-size:12.8px;font-family:arial,sans-serif">0.0097 au) E field</span><span style="font-size:12.8px"> </span><span style="font-size:12.8px">in prb paper which I shared , the band gap became about 0.80 eV. But I find this band gap under 10.5 V/nm (eamp=0.0205 au) E field ( I have used new input data). </span></div></font></div><div class="gmail_extra"><br></div><div class="gmail_extra">what does the reason such a difference happen? </div><div class="gmail_extra"><br></div><div class="gmail_extra">Thank you again.. </div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-11-20 14:08 GMT+02:00 Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@mpsd.mpg.de" target="_blank">thomas.brumme@mpsd.mpg.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
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 href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301" target="_blank">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 href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.205426" target="_blank">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<div><div class="h5"><br>
<br>
<div>On 11/20/2015 12:54 PM, Bahadır
salmankurt wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>
<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 href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.085423" target="_blank">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>
<div dir="ltr">
<div>
<div dir="ltr">
<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>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
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<pre cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: <a href="tel:%2B49%20%280%2940%208998%206557" value="+494089986557" target="_blank">+49 (0)40 8998 6557</a>
email: <a href="mailto:Thomas.Brumme@mpsd.mpg.de" target="_blank">Thomas.Brumme@mpsd.mpg.de</a>
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