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Dear all,
<br>
<br>
I still have a problems with pp.x in version 5.0.3 and also in
version 5.0.99 for Si bulk. Since I used PAW pseudopotentials I
wanted to run the bader analysis from <a
class="moz-txt-link-rfc2396E"
href="http://theory.cm.utexas.edu/bader/">"http://theory.cm.utexas.edu/bader/"</a>
and like to have all electrons and not just the 4 valence electrons.
But when I create the cube file I do not get all electron with the
bader analysis. Did anyone tried the all electron reconstruction?
Even with an FFT grid of 200x200x200 instead of the standard 36<sup
class="moz-txt-sup"><span
style="display:inline-block;width:0;height:0;overflow:hidden">^</span>3</sup>
I just get a total number of electrons of 8 for 2 Si-Atoms. <br>
Can someone tell me, if it works for any version of QE with the PAW
pseudopotentials from the website to get all electron charge density
cube file?<br>
<br>
Thanks in advise.
<br>
<pre class="moz-signature" cols="72">--
TU Bergakademie Freiberg
Dipl. Chem. Thomas Gruber
Institut für Theoretische Physik
Leipziger Str. 23 / OG. 14
D-09599 Freiberg
Tel: +49 3731 39-2006
Email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.gruber@physik.tu-freiberg.de">thomas.gruber@physik.tu-freiberg.de</a>
Webseite: tu-freiberg.de</pre>
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