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<div class="moz-cite-prefix">Dear Masakatsu,<br>
<br>
My understanding is that you should use a fully relativistic
pseudopotential. <br>
<pre wrap="">Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic.
Alexandra
</pre>
On 13/03/2014 10:43, "Masakatsu ITO(伊藤)" wrote:<br>
</div>
<blockquote cite="mid:53211B5A.2010509@aist.go.jp" type="cite">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
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, "gaas_bands.ps" 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="color: rgb(0, 0, 0); font-family: 'Lucida Grande',
Verdana, Lucida, Helvetica, Arial, sans-serif; font-size: 12px;
font-style: normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: 18.215999603271484px;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: auto;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); display: inline
!important; float: none;">pw.x < gaas.scf.david.in >
gaas.scf.david.out<br>
$ </span><span style="color: rgb(0, 0, 0); font-family: 'Lucida
Grande', Verdana, Lucida, Helvetica, Arial, sans-serif;
font-size: 12px; font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal; line-height:
18.215999603271484px; orphans: auto; text-align: start;
text-indent: 0px; text-transform: none; white-space: normal;
widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); display: inline
!important; float: none;">pw.x < gaas.bands.david.in >
gaas.bands.david.out</span><br>
$ <span style="color: rgb(0, 0, 0); font-family: 'Lucida Grande',
Verdana, Lucida, Helvetica, Arial, sans-serif; font-size: 12px;
font-style: normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: 18.215999603271484px;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows: auto;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); display: inline
!important; float: none;">bands.x < gaas.post.bands.in >
gaas.post.bands.out<br>
$ </span><span style="color: rgb(0, 0, 0); font-family: 'Lucida
Grande', Verdana, Lucida, Helvetica, Arial, sans-serif;
font-size: 12px; font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal; line-height:
18.215999603271484px; orphans: auto; text-align: start;
text-indent: 0px; text-transform: none; white-space: normal;
widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;
background-color: rgb(255, 255, 255); display: inline
!important; float: none;">plotband.x < gaas.plotband.in >
gaas.plotband.out</span><span style="color: rgb(0, 0, 0);
font-family: 'Lucida Grande', Verdana, Lucida, Helvetica, Arial,
sans-serif; font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
line-height: 18.215999603271484px; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none; white-space:
normal; widows: auto; word-spacing: 0px;
-webkit-text-stroke-width: 0px; background-color: rgb(255, 255,
255); display: inline !important; float: none;"></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 wrap=""><pre wrap="">Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
</pre></pre>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Alexandra Carvalho (雅丽）
Research Fellow
NUS Graphene Research Centre, Office S16-06-07
Singapore</pre>
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