<html><head></head><body><div class="ydp8ded8c97yahoo-style-wrap" style="font-family:lucida console, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">I agree, the charge density is the one of the total system, so that from "input_dft" it is not possible.</div><div dir="ltr" data-setdir="false">However, I don't know if it's possible to use different PPs for different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for atom 2? I did test this before !</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Abdesalem Houari <br></div><div><br></div><div class="ydp8ded8c97signature"><div style="text-align:left;font-family:sans-serif;font-size:13px;"><font size="2"><span style="font-family:lucida console, sans-serif;"></span></font><br></div></div></div>
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On Thursday, 17 November 2022 at 02:08:17 pm GMT+1, Lorenzo Paulatto <lorenzo.paulatto@cnrs.fr> wrote:
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<p>No, this would make no sense. The density functional is applied
to the total charge density, no to the atoms.</p>
<p>regards</p>
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<div id="ydpded38c43yiv1522479432yqtfd32337" class="ydpded38c43yiv1522479432yqt0929030639"><div class="ydpded38c43yiv1522479432moz-cite-prefix">On 17/11/2022 13:56, Jibiao Li wrote:<br clear="none">
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</blockquote></div></div><div id="ydpded38c43yiv1522479432yqtfd70850" class="ydpded38c43yiv1522479432yqt0929030639"></div><div><div id="ydpded38c43yiv1522479432yqtfd83092" class="ydpded38c43yiv1522479432yqt0929030639"><div><span style="font-family:Arial;font-size:small;">Dear
all, </span></div>
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<div><font size="2" face="Arial">I have a simple question about
using "input_dft". Is it possible to use different input_dft
for different types of atoms in a system? In this way, the
system can be accurately described for some reasons.</font></div>
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<div><font size="2" face="Arial">Regards </font></div>
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<p><font size="1" face="Arial">Jibiao Li</font></p>
<p><font size="1" face="Arial">Department of Materials Science
and Engineering</font></p>
<p><font size="1" face="Arial">Yangtze Normal University</font></p>
<p><font size="1" face="Arial">Juxian Avenue 16, Fuling,
Chongqing, China 408100</font></p>
<p><font size="1" face="Arial">Scopus Research ID: <a shape="rect" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" rel="nofollow" target="_blank"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p>
<p><font size="1" face="Arial">Web of Science Research ID: <span style="border-color: windowtext; border-style: none; border-width: 1px; padding: 0px;"><a shape="rect" href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" rel="nofollow" target="_blank">F-1905-2016</a></span></font></p>
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<div class="ydpded38c43yiv1522479432moz-signature">-- <br clear="none">
<small>Dr. Lorenzo Paulatto<br clear="none">
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br clear="none">
phone: +33 (0)1 442 79822 / skype: paulatz<br clear="none">
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