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Dear Yunpeng Wang,<br>
<br>
your question is maybe more appropriate for the PW forum rather than
for this forum (although there are many PW-users writing here). I think
that for NC and US PPs only the valence charge is available, while for
PAW there should be a not-widely-tested-but- working implementation to
get the all-electron charge (in the frozen-core approximation,
obviously). It should be plot_num=17 (see Doc/INPUT_PP.txt).<br>
<br>
HTH<br>
<br>
GS <br>
<br>
On 08/13/2010 09:59 AM, Yunpeng Wang wrote:
<blockquote
cite="mid:AANLkTinv1zVb=M0syw2AUr2GLNkgpK7GiLaSeiFP0pqn@mail.gmail.com"
type="cite">Dear all:<br>
<br>
Using pp.x, I can export the valence charge density. My question is,
how can I export the total charge density, that is, the sum of valence
charge density and core charge density? <br>
<br>
Thanks a lot!<br clear="all">
<br>
-- <br>
<b style="color: rgb(0, 0, 153);">Yunpeng Wang</b><br>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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