<div dir="ltr">Thank you, I am running again.<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-10-25 16:06 GMT+07:00 Pietro Delugas <span dir="ltr"><<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Oahn <br>
</p>
<p>Sorry my previous answer was maybe a little bit cryptic. <br>
</p>
<p>I suggested you to download again the pseudopotentials because in
a from_scratch scf computation the iotk are used only to read
pseudopotential files; the most likely cause of your error is that
some of you pseudo is corrupted. <br>
</p>
<p>The pseudopotentials you use should be all for the same
functional. <br>
</p>
<p>So Ta.pbe Se.pbe and Pd.pbe as in your previous input. You can
find them is the site of QE. <br>
</p>
<p> <br>
</p>
<p><a class="m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ta.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/upf_<wbr>files/Ta.pbe-hgh.UPF</a><br>
</p>
<p><a class="m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Se.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/upf_<wbr>files/Se.pbe-hgh.UPF</a></p>
<p><a class="m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Pd.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/upf_<wbr>files/Pd.pbe-hgh.UPF</a><br>
</p>
<p>When you download them check that the last line of each .upf file
contains the string</p>
<p></UPF> <br>
</p>
<p>regards - pietro<br>
</p><div><div class="h5">
<p><br>
</p>
<br>
<div class="m_7905571915043433940moz-cite-prefix">On 25/10/2016 09:45, Oanh Nguyen wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Pietro!<br>
Thank you because of your help. I already download again
the pseudopotentials with the form of them :<br>
Ta.pbe-hgh.UPF <wbr> <br>
Se.blyp-hgh.UPF <wbr> <br>
Pd.blyp-sp-hgh.UPF <wbr> <br>
</div>
So, Are they the GGA functional?<br>
</div>
There are many the form of psedopotentila. How the way to
determine what the form of them is?<br>
</div>
Your sincerely! <br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2016-10-25 14:15 GMT+07:00 Pietro
Delugas <span dir="ltr"><<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Oanh <br>
</p>
<p>Check that the pseudopotential files that you are using
are complete. Download them again from the QE site. <br>
</p>
<p>Anyway 31 atoms and 20 bands, the computation is going
to stop soon <br>
</p>
pietro <br>
<br>
<br>
<div class="m_7905571915043433940m_-1959989549065392092moz-cite-prefix">On
25/10/2016 07:15, Oanh Nguyen wrote<br>
</div>
<blockquote type="cite">
<div>
<div class="m_7905571915043433940h5">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear users!<br>
</div>
I callculated 'scf" for PdxTaSe2 with
input file below.<br>
</div>
I don't understand where is the errors when
I run it.<br>
</div>
The errors is that: FROM IOTK LIBRARY, VERSION
1.2.0<br>
# UNRECOVERABLE ERROR (ierr=2)<br>
# ERROR IN: iotk_getline (iotk_scan.f90:947)<br>
# CVS Revision: 1.23 <br>
# <br>
iostat=5008<br>
# ERROR IN: iotk_scan_tag (iotk_scan.f90:593)<br>
# CVS Revision: 1.23 <br>
# ERROR IN: iotk_scan (iotk_scan.f90:821)<br>
# CVS Revision: 1.23 <br>
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)<br>
# CVS Revision: 1.23 <br>
# foundl<br>
.......<br>
</div>
can you help me to fix them?<br>
</div>
Thank you><br>
</div>
<br>
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