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<div class="moz-cite-prefix">Dear Alexandra,<br>
<br>
Thank you so much again for your advice.<br>
Fully relativistic pseudopotentials and<br>
non-zero starting_magnetization paramters<br>
made the heavy hole band split,<br>
as you see in the attached "gaas_bands.ps".<br>
<br>
So the remaining problem is that there is <br>
a strange valence band above those<br>
heavy hole bands in the right-handed side<br>
(Gamma <-> X path) of "gaas_bands.ps" .<br>
( Fermi level is around 8.0 eV. )<br>
<br>
I think that spin orbit coupling was surely <br>
included in my calculations, thanks to your advices,<br>
but "gaas_bands.ps" has a wrong valence band..<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>
(3/13/14, 3:29 PM), "Alexandra Carvalho (雅丽）" wrote:<br>
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<blockquote cite="mid:53215049.8070204@sapo.tl" type="cite">
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<div class="moz-cite-prefix">Dear Masakatsu,<br>
<br>
Try to start up with a magnetisation different from zero, like<br>
<br>
starting_magnetization(1) = 0.00001,<br>
starting_magnetization(2) = 0.00001,<br>
angle1(1) = 0,<br>
angle1(2) = 0,<br>
angle2(1) = 45,<br>
angle2(2) = 0,<br>
Alexandra<br>
<br>
On 13/03/2014 13:35, "Masakatsu ITO(伊藤)" wrote:<br>
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<div class="moz-cite-prefix">Dear Alexandra,<br>
<br>
Thank you for your advice. I changed my input files<br>
to use fully relativistic pseudopotentials,<br>
Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF<br>
As.rel-pbe-n-kjpaw_psl.0.2.UPF .<br>
<br>
But the resultant band plotting with spin orbit coupling <br>
is not different from that without SOC.<br>
<br>
Probably I made other mistakes. I'd be really grateful<br>
if you or anybody further helps me correct my input files.<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>
(3/13/14, 12:58 PM), "Alexandra Carvalho (雅丽）" wrote:<br>
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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>
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<blockquote cite="mid:53211B5A.2010509@aist.go.jp" type="cite">
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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>
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<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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Alexandra Carvalho (雅丽）
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Singapore</pre>
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