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<div class="moz-cite-prefix">Dear Filippo,<br>
<br>
Thank you for you prompt reply.<br>
<br>
<blockquote type="cite">
<pre wrap="">it seems you are using QE-GPU. The program itself is not entirely bug-free and I am personally work as much as I can to find any possible issue.
Did you try running using the standard CPU-only package?
</pre>
</blockquote>
<br>
Yes, I used the CPU-only package. But I forgot to modify my input
<br>
files which pointed to the pseudo potential directory in QE-GPU.
So <br>
I've made it sure that my input files points to the directory in <br>
the standard CPU-only package (5.0.2 + patch), which contains <br>
the pseudo potential files for Ga and As.<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF">http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF</a><br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF">http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF</a><br>
<br>
But the resultant band structure plot remains wrong,<br>
as you see in the attached post script file, "gaas_bands.ps".<br>
So I'd be very grateful if you or anybody give me further hints<br>
or advices about possible mistakes in my input files,<br>
which I also attach in this message.<br>
<br>
with my best regards,<br>
Masa<br>
<br>
ps.<br>
<br>
<blockquote type="cite">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>
$ <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>
</blockquote>
<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>
(3/11/14, 9:17 PM), Filippo Spiga wrote:<br>
</div>
<blockquote
cite="mid:2CD983BC-EA7F-43F4-9408-2093E6ABB0B9@gmail.com"
type="cite">
<pre wrap="">Dear Masa,
On Mar 11, 2014, at 11:47 AM, Masakatsu ITO(伊藤) <a class="moz-txt-link-rfc2396E" href="mailto:m-ito@aist.go.jp"><m-ito@aist.go.jp></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">I've started using Quantum Espresso ver. 5.0.3
(5.0.2 + patch), and am trying to calculate
GaAs band structure. But I still don't get the right
band structure.
</pre>
</blockquote>
<pre wrap="">
from the input files you provided it seems you are using QE-GPU. The program itself is not entirely bug-free and I am personally work as much as I can to find any possible issue.
Did you try running using the standard CPU-only package?
Cheers,
F
--
Mr. Filippo SPIGA, M.Sc.
<a class="moz-txt-link-freetext" href="http://www.linkedin.com/in/filippospiga">http://www.linkedin.com/in/filippospiga</a> ~ skype: filippo.spiga
«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
*****
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
</pre>
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<fieldset class="mimeAttachmentHeader"></fieldset>
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</blockquote>
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