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<p><font size="-1">Dear Zhenfei</font></p>
<p><font size="-1">Collected functions are now stored in fortran
unformatted files ( this is the default) or in hdf5 files. I
have added some small snippet to the qe repository trying to
illustrate the content and the organization for the files (<a
moz-do-not-send="true"
href="https://gitlab.com/QEF/q-e/snippets/1869219">.hdf5</a>
and <a moz-do-not-send="true"
href="https://gitlab.com/QEF/q-e/snippets/1869208">.dat</a>).
<br>
</font></p>
<p><font size="-1"> I will add soon and example on how using hdf5 to
read collected wave functions in that format. For the
unformatted file it is even easier, <a moz-do-not-send="true"
href="https://gitlab.com/QEF/q-e/snippets/1869202">here</a> is
a small example.<br>
</font></p>
<p><font size="-1">hope it helps <br>
</font></p>
<p><font size="-1">kind regards - Pietro <br>
</font></p>
<div class="moz-cite-prefix">On 24/06/19 18:36, Bruin Liu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:578971656.1087325.1561394190044@mail.yahoo.com">
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<div class="yahoo-style-wrap" style="font-family:Helvetica Neue,
Helvetica, Arial, sans-serif;font-size:13px;">
<div>Dear All,</div>
<div><br>
</div>
<div>I know that in previous versions of QE, wavefunctions are
stored as evc.dat in each K**** directory within the
prefix.save directory, and eigenvalues are stored as
eigenval.xml. I know how to use the iotk library to read those
files. In the new version of QE, I saw that the wavefunctions
and the eigenvalues are stored as wfc*.dat within the
prefix.save directory. I don't know how to use the iotk
library to read these anymore. In particular, I don't know the
XML tag structures (if any) associated with these wfc*.dat
files (if I vi them, I don't see those - in the previous
versions, even the files are binary but the tags are visible
as ascii). If there are no tag structures as the old format,
how do I read those files? I do know about one possible
solution: use pw_export.x to convert those wfc*.dat to XML
format and then everything is just normal for iotk. However I
am hesitating to do this because some of my wavefunctions are
hundreds of GBs and the pw_export.x takes time and a lot of
disk space. If there is a better way to directly read those
wfc*.dat files, I would appreciate it.</div>
<div><br>
</div>
<div>By the way, the pertinent information seems to be missing
in the developer's manual (as of v6.4), and in that manual the
data structure is still described as evc.dat and eigenval.xml
as the old QE version, which I don't think is the case for the
current version.</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div><br>
</div>
<div>Zhenfei</div>
</div>
<br>
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