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I think this format is very similar to the electron density map file
<a
href="http://www.pasteur.fr/recherche/unites/Binfs/xplor/manual/node312.html#SECTION001530000000000000000">xplor
format</a> or <a
href="http://cdnetworks-kr-1.dl.sourceforge.net/project/discus/Manuals/kupl_man.pdf">that
one</a> page 22.<br>
I may have routines to read those files somewhere. <br>
Give me some time to get them and I will send them to you by
tomorrow if I find them.<br>
Yours, <br>
<br>
<br>
Eric.<br>
<h1><br>
</h1>
<br>
On 04/06/2011 10:36 AM, Tone Kokalj wrote:
<blockquote cite="mid:1302100573.3296.17.camel@catalyst.ijs.si"
type="cite">
<pre wrap="">On Mon, 2011-04-04 at 16:25 -0300, <a class="moz-txt-link-abbreviated" href="mailto:jorge.gallardo@cab.cnea.gov.ar">jorge.gallardo@cab.cnea.gov.ar</a> wrote:
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">you can extract the charge density (with pp.x) in a number of different
formats. For the relation between indices and positions in real space:
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/user_guide/node23.html">http://www.quantum-espresso.org/user_guide/node23.html</a>
</pre>
</blockquote>
<pre wrap="">
thank you for you response.
I tried to do something like that, but I cannot understand the content of
the file "al.rho.dat". I suppose that the density is in the big block of 6
numerical columns "DATAGRID_3D_UNKNOWN", but, How is ordered that block? ,
In what order should I read it?.
</pre>
</blockquote>
<pre wrap="">
I would suggest you follow the hint of Paolo, nevertheless, here is the
order of how the datagrid is written:
write(*,*) (((value(ix,iy,iz),ix=1,nx),iy=1,ny),iz=1,nz)
for more specs, see:
<a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/XSF.html">http://www.xcrysden.org/doc/XSF.html</a>
Regards, Tone
</pre>
</blockquote>
<br>
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Be the change you wish to see in the world<br>
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— Mahatma Gandhi —<br>
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<br>
<a href="mailto:germaneau@gucas.ac.cn">Dr. Éric Germaneau</a><br>
<br>
College of Physical Sciences<br>
Graduate University of Chinese Academy of Sciences<br>
Yuquan Road 19A<br>
Beijing 100049<br>
China<br>
<br>
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<font style="color: rgb(73, 136, 72);" face="Times">
Please, if possible, don't send me MS Word or PowerPoint
attachments<br>
Why? See: <a
href="http://www.gnu.org/philosophy/no-word-attachments.html"
style="text-decoration: none;"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
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