<div dir="ltr">Hi Masa,<div><br></div><div> I think SOC can only make changes for the heavy atoms. So, for GaAs systems, it's right there is no difference.</div><div><br></div><div>Cheers,</div><div>Yun</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Thu, Mar 13, 2014 at 12:43 PM, "Masakatsu ITO(伊藤)" <span dir="ltr"><<a href="mailto:m-ito@aist.go.jp" target="_blank">m-ito@aist.go.jp</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Dear all,<br>
<br>
I'm trying to calculate GaAs band structure with <br>
spin orbit coupling (SOC), but am sorry that I'm<br>
relatively a novice about density functional theory.<br>
I still don't get the right band structure of GaAs.<br>
Could you please help me correct my mistakes?<br>
<br>
The problem is that SOC didn't make difference<br>
in the band structure plot of GaAs. As you see<br>
in the attached ps files, "<a href="http://gaas_bands.ps" target="_blank">gaas_bands.ps</a>" with SOC is <br>
quite the same to the band structure plot without SOC.<br>
<br>
I plotted those bands along L - Gamma - X path and<br>
guess that the Fermi level is around 7.0 eV. <br>
I did this band calculation using the attached input files <br>
like the following. <br>
<br>
$ <span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;display:inline!important;font-weight:normal;float:none;line-height:18.215999603271484px;text-transform:none;font-size:12px;white-space:normal;font-family:'Lucida Grande',Verdana,Lucida,Helvetica,Arial,sans-serif;word-spacing:0px">pw.x < <a href="http://gaas.scf.david.in" target="_blank">gaas.scf.david.in</a> > gaas.scf.david.out<br>
$ </span><span>pw.x < <a href="http://gaas.bands.david.in" target="_blank">gaas.bands.david.in</a> >
gaas.bands.david.out</span><br>
$ <span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;display:inline!important;font-weight:normal;float:none;line-height:18.215999603271484px;text-transform:none;font-size:12px;white-space:normal;font-family:'Lucida Grande',Verdana,Lucida,Helvetica,Arial,sans-serif;word-spacing:0px">bands.x < <a href="http://gaas.post.bands.in" target="_blank">gaas.post.bands.in</a> >
gaas.post.bands.out<br>
$ </span><span>plotband.x < <a href="http://gaas.plotband.in" target="_blank">gaas.plotband.in</a> >
gaas.plotband.out</span><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;display:inline!important;font-weight:normal;float:none;line-height:18.215999603271484px;text-transform:none;font-size:12px;white-space:normal;font-family:'Lucida Grande',Verdana,Lucida,Helvetica,Arial,sans-serif;word-spacing:0px"></span><br>
<br>
Probably I miss some important parameters to <br>
deal with SOC, but I cannot figure it out from <br>
the documents in the network. So I'd be grateful <br>
if you tell me about my possible mistakes or <br>
give me any advice.<br>
<br>
with my best regards,<br>
Masa<br>
<br>
<pre><pre>Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
</pre></pre>
<br>
</div>
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<p>Dr. Yun Wang<br>Research Fellow<br>Centre for Clean Environment and Energy<br>Griffith School of Environment<br>Gold Coast Campus, Griffith University<br>QLD 4222, Australia<br>Tel:(61-7) 5552 8456<br>Fax:(61-7) 5552 8067</p>
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