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Dear all, <br>
<br>
I've started using Quantum Espresso ver. 5.0.3 <br>
(5.0.2 + patch), and am trying to calculate<br>
GaAs band structure. But I still don't get the right<br>
band structure. <br>
<br>
Actually I had searched for a tutorial about how <br>
to calculate GaAs bands and to plot them, but<br>
I couldn't find any good one. So if you know such <br>
a tutorial or have a set of input files for it, <br>
could you please send them to me?<br>
<br>
Otherwise I'd be really grateful if you give me <br>
any hints or advices about how to correct my failure.<br>
<br>
As you see in the attached ps file, "gaas_bands.ps",<br>
I plotted those bands along L - Gamma - X path and<br>
guess that the Fermi level is around 7.0 eV. <br>
It seems to me that the shape of heavy hole band is wrong.<br>
<br>
I did this band calculation without spin orbit coupling <br>
using the attached input files 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>
$
<meta charset="utf-8">
<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>
Thanks a lot in advance,<br>
Masa<br>
<br>
<pre wrap=""><pre wrap="">Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
West 7A, 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan
Tel: +81-29-849-1663 (The tel.number has changed since 29 Sep.)
E-mail: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:m-ito@aist.go.jp">m-ito@aist.go.jp</a></pre></pre>
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