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Dear Ghadiyali Mohammed Kader,<br>
<br>
there was no input file attached to your mail. Anyway... The
electric field via "tefield"<br>
can only be used in systems where you have a vacuum region in which
you can place<br>
the potential jump. Maybe you should have a look at, e.g.,<br>
<br>
L. Bengtsson, Phys. Rev. B 59, 12301 (1999)<br>
<br>
to understand what this method is about. If you want to apply an
electric field via the<br>
modern theory of the polarization have a look at the input variable
"lelfield" and<br>
example 4 of PW.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 08.01.2018 11:17, Mohammed Ghadiyali
wrote:<br>
</div>
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<p style="margin-top:0;margin-bottom:0">Respected Sir,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thanks for the input.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">But, if one is dealing
with a bulk system with no vacuum then the potential jump
would be in the system?</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
Regards,
<div>Ghadiyali Mohammed Kader,</div>
<div>Research Scholar,</div>
<div>Dept. of Physics,</div>
<div>University of Mumbai.</div>
<div><br>
<div style="color: rgb(0, 0, 0);">
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> Thomas Brumme
<a class="moz-txt-link-rfc2396E" href="mailto:thomas.brumme@uni-leipzig.de"><thomas.brumme@uni-leipzig.de></a><br>
<b>Sent:</b> Monday, January 8, 2018 3:33 PM<br>
<b>To:</b> PWSCF Forum; Mohammed Ghadiyali<br>
<b>Subject:</b> Re: [Pw_forum] Applying sawtooth filed
parallel to a system</font>
<div> </div>
</div>
<div style="background-color:#FFFFFF">Dear Ghadiyali
Mohammed Kader,<br>
<br>
applying the electric field parallel to the system, thus
placing the potential jump "into" the system<br>
makes no sense and is wrong. Yet, if you provide more
details on what you actually want to do,<br>
someone might be able to help.<br>
<br>
Regards<br>
<br>
Thomas<br>
<br>
<div class="x_moz-cite-prefix">On 08.01.2018 08:05,
Mohammed Ghadiyali wrote:<br>
</div>
<blockquote type="cite">
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style="font-size:12pt; color:#000000;
font-family:Calibri,Helvetica,sans-serif">
<p style="margin-top:0; margin-bottom:0">Dear All,</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0">Is it
possible to use the sawtooth method as I require
smearing for applying electric field parallel to a
system?</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
<p style="margin-top:0; margin-bottom:0">I do
understand the parameter edir can be used to specify
the direction, but it also specifies the direction
of vacuum.</p>
<p style="margin-top:0; margin-bottom:0">I mean, I
have a vacuum along the z-direction and I want to
apply the electric field along the x and
y-direction. </p>
<p style="margin-top:0; margin-bottom:0">Then how to
select the values of emoxpos and <span>eopreg?</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>Regards,</span></p>
<p style="margin-top:0; margin-bottom:0"><span>Ghadiyali
Mohammed Kader,</span></p>
<p style="margin-top:0; margin-bottom:0"><span>Research
Scholar,</span></p>
<p style="margin-top:0; margin-bottom:0">Dept. of
Physics,</p>
<p style="margin-top:0; margin-bottom:0">University of
Mumbai.</p>
<p style="margin-top:0; margin-bottom:0"><br>
</p>
</div>
<br>
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<pre class="x_moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="x_moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" moz-do-not-send="true">thomas.brumme@uni-leipzig.de</a>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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