Thank you!<br><br>This input works:<br><br>ATOMIC_POSITIONS angstroms<br>ATOMIC_POSITIONS angstroms<br>Si -0.69570 3.71840 3.71840
<br>Si -1.51140 0.69570 1.51140
<br>Si -3.71840 1.51140 2.90270
<br>Si -2.90270 2.90270 0.69570
<br>Si -2.81310 3.80800 2.81310
<br>Si -3.80800 0.60610 0.60610
<br>Si -1.60100 1.60100 3.80800
<br>Si -0.60610 2.81310 1.60100<br clear="all"><br>[]'s,<br><br>Camps<br>___<br><a href="http://www.brainyquote.com/quotes/authors/s/samuel_goldwyn.html" target="_blank">Samuel Goldwyn</a> - "I'm willing to admit that I may not always be right, but I am never wrong."
<br><br><div class="gmail_quote">On Tue, Sep 15, 2009 at 5:05 AM, Tone Kokalj <span dir="ltr"><<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">On Tue, 2009-09-15 at 09:53 +0200, Lorenzo Paulatto wrote:<br>
> In data 14 settembre 2009 alle ore 19:01:17, I. Camps<br>
> <<a href="mailto:i_camps@yahoo.com.br">i_camps@yahoo.com.br</a>> ha scritto:<br>
> > Well, my questions is: which is the format for the file with the atomic<br>
> > coordinates to be imported in PWgui?<br>
><br>
><br>
> Dear I.,<br>
> after a couple of tries I could have it load the coordinates from another<br>
> pw input file. I don't know if it's the only option.<br>
<br>
<br>
</div>Correct!<br>
<br>
Looking into the source files, one finds:<br>
<br>
<br>
------------------------------------------------------------------------<br>
# ::pwscf::pwLoadAtomCoord --<br>
#<br>
# This function loads atomic coordinates from file. It supposes the<br>
# PWSCF syntax, i.e., searches for ATOMIC_POSTIONS keyword. This means<br>
# that atomic coordinates can be extracted from PWSCF's input file.<br>
#<br>
------------------------------------------------------------------------<br>
<br>
This simply means that the XYZ --> PWgui conversion is very easy: strip<br>
the first two lines from XYZ file, and decorate the so obtained<br>
coordinates with "ATOMIC_POSITIONS angstroms".<br>
<br>
Regards, Tone<br>
<font color="#888888"><br>
--<br>
Anton Kokalj<br>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia<br>
(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br>
<br>
Please, if possible, avoid sending me Word or PowerPoint attachments.<br>
See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
</font><div><div></div><div class="h5"><br>
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