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<p>You can, by setting input_dft, but it is not necessarily a good
idea. You introduce an inconsistency for no specific gain. It is
however done routinely, e.g. for hybrid functional or semi-local
VdW corrections when pseudopotential with the corresponding
functional are not available.<br>
</p>
<p>cheers<br>
</p>
<div class="moz-cite-prefix">On 17/11/2022 14:52, Abdeslam Houari
via users wrote:<br>
</div>
<blockquote type="cite"
cite="mid:235440533.2406051.1668693176303@mail.yahoo.com">
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<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>
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<div dir="ltr" data-setdir="false">Abdesalem Houari <br>
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<div id="ydpded38c43yahoo_quoted_8786261186"
class="ydpded38c43yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial,
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<div> On Thursday, 17 November 2022 at 02:08:17 pm GMT+1,
Lorenzo Paulatto <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a> wrote: </div>
<div><br>
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<div><br>
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<div>
<div id="ydpded38c43yiv1522479432">
<div>
<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>
<p><br clear="none">
</p>
<div id="ydpded38c43yiv1522479432yqtfd32337"
class="ydpded38c43yiv1522479432yqt0929030639">
<div class="ydpded38c43yiv1522479432moz-cite-prefix">On
17/11/2022 13:56, Jibiao Li wrote:<br clear="none">
</div>
<blockquote type="cite"> </blockquote>
</div>
</div>
<div>
<div id="ydpded38c43yiv1522479432yqtfd83092"
class="ydpded38c43yiv1522479432yqt0929030639">
<div><span style="font-family:Arial;font-size:small;">Dear
all, </span></div>
<div><font size="2" face="Arial"><br clear="none">
</font></div>
<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>
<div><font size="2" face="Arial"><br clear="none">
</font></div>
<div><font size="2" face="Arial">Regards </font></div>
<div>
<hr style="margin: 0px 0px 10px; border-color:
currentcolor currentcolor rgb(228, 229, 230);
border-style: none none solid; border-width: 0px
0px 1px; min-height: 0px; line-height: 0;
font-size: 0px; padding: 20px 0px 0px; width:
50px;" align="left">
<div
style="font-size:14px;font-family:Verdana;color:#000;">
<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"
moz-do-not-send="true"><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" moz-do-not-send="true">F-1905-2016</a></span></font></p>
<p><font style="font-family: Arial; font-size:
small; margin: 0px; padding: 0px;
border-color: currentcolor; border-style:
none; border-width: 0px; outline-style:
initial; outline-width: 0px; font-stretch:
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top; white-space: normal; color: rgb(0, 0, 0)
!important;" size="2" face="Arial"><font
face="Arial"><font face="Arial"><span
style="font-style: inherit; font-weight:
inherit; font-stretch: inherit;
line-height: inherit; margin: 0px;
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currentcolor; border-style: none;
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vertical-align: top;"></span></font></font></font><br
clear="none">
</p>
</div>
</div>
<div> </div>
<br clear="none">
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class="ydpded38c43yiv1522479432moz-mime-attachment-header"></fieldset>
<pre class="ydpded38c43yiv1522479432moz-quote-pre">_______________________________________________
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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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id="ydpded38c43yqtfd55898">_______________________________________________<br
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The Quantum ESPRESSO community stands by the Ukrainian<br
clear="none">
people and expresses its concerns about the devastating<br
clear="none">
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clear="none">
country and on the free and peaceful scientific, cultural,<br
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and economic cooperation amongst peoples<br clear="none">
_______________________________________________<br
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<pre class="moz-quote-pre" wrap="">_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
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