<div>Thank you sir for the fast reply,</div>
<div> </div>
<div>Giuseppe Brandino<br><br> </div>
<div><span class="gmail_quote">On 11/21/06, <b class="gmail_sendername">Stefano Baroni</b> <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div style="WORD-WRAP: break-word"><br>
<div><span class="q">
<div>On Nov 21, 2006, at 12:26 AM, Giuseppe Piero Brandino wrote:</div><br>
<blockquote type="cite">
<div>
<div>Dear espresso user,</div>
<div>i have some questions about the pp.x program.</div>
<div>Asking the code to write the potential, for example</div>
<div> </div>
<div>plot_num=11=the V_bare + V_H potential,</div>
<div> </div>
<div>does it print the potential or the potential energy?</div>
<div>I know that it prints it in Rydberg, so an energy.</div></div></blockquote>
<div><br> </div></span>right</div>
<div><span class="q"><br>
<blockquote type="cite">
<div>
<div>How do i get the potential? simply dividing by e<br> </div></div></blockquote>
<div><br> </div></span>right</div>
<div><span class="q"><br>
<blockquote type="cite">
<div>
<div></div>
<div>or dividing by the total (ionic and electronic) charge density</div>
<div>in each point?</div></div></blockquote>
<div><br> </div></span>this is a bit confusing to me. why would you divide by the local charge density? an energy divided by a charge density makes a potential times a volume, which is not what you expect, and furthermore I am not aware of any sensible use of the resulting quantity.
</div>
<div><span><span class="q"><br>
<blockquote type="cite">
<div>
<div>Something else,</div>
<div>is there a simple way to get the total charge density (electronic + ionic) from pp.x?</div></div></blockquote>
<div><br> </div></span>The ionic *pseudo*charge density is ill-defined when the pseudopotential is non local (as it usually the case). On the other hand, the physical (all-electron) valence+core charge density is not simply the sum of the valence pseudo-charge+ionic charge. What would be needed here is the sum of the all-electron ionic charge density + the valence charge density obtained from the reconstructed wave-functions. This is what is done the PAW formalism (see PE Bloechl, Phys. Rev. B 50, 17953 - 17979 (1994)). Work is in progress to implement PAW in Quantum Espresso. Meanwhile, there might be tools available to obtain a (more or less) quick-and-dirty recostruction of the charge, but others may be more appropriate than me to address this point.
</span></div>
<div><br> </div>
<div><span>Stefano Baroni</span></div><br>
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<span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px">Please, if possible, don't</span></span></span></span></span></span></span></span></span></font><font size="3"><span style="FONT-SIZE: 12px">
<span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px">
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<span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px">Why? See:</span></span></span></span></span></span></span></span></span></font><font size="3"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px">
<span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"><span style="FONT-SIZE: 12px"> </span></span>
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<div><br> </div><br></span></span></span></span></span></span></span></span></span></div><br> </div></blockquote></div><br>