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Hi all,<br>
<br>
I have a question regarding wavefunctions and particularly the order
in which they are written to the disk once the calculation is
finished. So I'd be grateful for anykind of help:<br>
<br>
if "wf_collect" is set to true, each "K" folder contains the files <b>evc.dat</b>
and <b>gkvectors.dat</b>. I have converted them to xml readable
format and the question is the following: <br>
If for instance we pick element number 4 of the evc file of point K,
this would correspond to the G-vector from the general list
(gvectors.dat) which is pointed by the 4th number in gkvectors.dat?
In other words, evc is written in an ordered way set by
gkvectors.dat?<br>
<br>
<br>
I ask this because I have written all the evc files directly to disk
using iotk libraries and the order is clearly different from the
ones written by espresso. I found out how to reorder them using the
igk pointer, but I'd really like to see how and where does espresso
do the shuffling. <br>
<br>
Thanks in advance<br>
aritz<br>
<br>
<pre class="moz-signature" cols="72">--
============================================================
Aritz Leonardo Liceranzu
Department of Applied Physics II,
Faculty of Science and Technology,
University of the Basque Country (UPV/EHU)
Bº Sarriena s/n, 48940 Leioa, Spain
<a class="moz-txt-link-freetext" href="http://fisica.ehu.es/%7Earitz">http://fisica.ehu.es/~aritz</a> Fax: +34-946013500
Mail: <a class="moz-txt-link-abbreviated" href="mailto:aritz.leonardo@ehu.es">aritz.leonardo@ehu.es</a> Phone: +34-946015338
============================================================ </pre>
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