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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Subject:
</th>
<td>Re: [QE-users] Missing d orbital in projected band
structure of CaC6</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Date: </th>
<td>Tue, 25 Jul 2023 10:15:26 +0200</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">From: </th>
<td>Lorenzo Paulatto <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a></td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">Organization:
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<td>CNRS</td>
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<th valign="BASELINE" nowrap="nowrap" align="RIGHT">To: </th>
<td>Bruce Wang <a class="moz-txt-link-rfc2396E" href="mailto:p15.wang@hdr.qut.edu.au"><p15.wang@hdr.qut.edu.au></a></td>
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<p>Hello Bruce.</p>
<p><br>
</p>
<p>You can see in hte input file (which is at the beginning of the
UPF file) that the 3d orbital occupancy has been set to "-1".
This mean that the name is reserved for later use, but the
orbital has not actually been computed. Later on, two arbitrary
energies (0.05Ry and 1Ry) have been defined to construct two
reference scattering states for the "d" orbitals. These states
cannot be used for projecting because they are not normalizable.<br>
</p>
<p><br>
</p>
<p>You can try to set 3d0 and pass the input to ld1:</p>
<p> ld1.x < input</p>
<p>But if the 3d state is unbound, this will not converge. In that
case the only solution, is to use a slightly excited
configuration, i.e.e take away some charge from 4s2 and put it
in 3d, but I cannot guarantee that the resulting pseudopotential
will be accurate.</p>
<p><br>
</p>
<p>hth<br>
</p>
<pre> &input
title='Ca',
zed=20.,
rel=1,
<font color="#e01b24"> config='[Ar] 4s2 4p0 3d-1',
</font> iswitch=3,
dft='PBE'
/
&inputp
lpaw=.false.,
use_xsd=.FALSE.,
pseudotype=3,
file_pseudopw='Ca.pbe-spn-rrkjus_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.5,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,
tm=.true.
/
6
3S 1 0 2.00 0.00 1.20 1.30 0.0
4S 2 0 2.00 0.00 1.20 1.30 0.0
3P 2 1 6.00 0.00 1.40 1.60 0.0
4P 3 1 0.00 0.00 1.40 1.60 0.0
3D 3 2 0.00 <font color="#e01b24">0.05</font> 1.20 1.70 0.0
3D 3 2 0.00 <font color="#e01b24">1.00</font> 1.20 1.70 0.0</pre>
<p><br>
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<p><br>
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<div class="moz-cite-prefix">On 7/25/23 09:40, Bruce Wang wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SY4PR01MB6252D9E89A67D1871BCC1523FF03A@SY4PR01MB6252.ausprd01.prod.outlook.com">
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font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<span class="x_x_elementToProof x_ContentPasted0
ContentPasted0" style="font-size: 12pt; margin: 0px;
background-color: rgb(255, 255, 255);">Dear QE users and
developers, </span><span style="display: inline !important;
background-color: rgb(255, 255, 255);"></span>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <br
class="x_ContentPasted0 ContentPasted0">
</div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">I
am currently working on calculating the projected band
structure of CaC6 using quantum espresso with
GGA+UItrasoft pseudopotenti</span><span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">al
(</span><span class="x_x_ContentPasted1 x_ContentPasted0
ContentPasted0" style="margin: 0px; display: inline
!important; color: rgb(255, 255, 255); background-color:
rgb(68, 70, 84);">Ca.pbe-spn-rrkjus_psl.1.0.0.UPF</span><span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">).
However, I have encountered an issue with obtaining the 3d
orbital wavefunctions for Calcium. </span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
style="margin:0px"><br class="x_ContentPasted0
ContentPasted0">
</span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">I
followed the QE PP examples, and I have managed to obtain
the 4s and 3p orbitals. The 3d orbital was missing while
it should existed. </span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
style="margin:0px"><br class="x_ContentPasted0
ContentPasted0">
</span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">I
would greatly appreciate any guidance on how to retrieve
the 3d orbital character of Calcium for my projected band
structure calculations. </span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
style="margin:0px"><br class="x_ContentPasted0
ContentPasted0">
</span></div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <span
class="x_ContentPasted0 ContentPasted0" style="margin:0px">Thank
you for your time and assistance. </span></div>
<div class="x_x_elementToProof x_x_ContentPasted0"
style="font-size: 12pt; margin: 0px; background-color:
rgb(255, 255, 255);"> <br class="x_ContentPasted0
ContentPasted0">
</div>
<div class="x_x_elementToProof" style="font-size: 12pt;
margin: 0px; background-color: rgb(255, 255, 255);"> <br
class="x_ContentPasted0 ContentPasted0">
</div>
<div class="x_x_elementToProof x_ContentPasted0
ContentPasted0" style="font-size: 12pt; margin: 0px;
background-color: rgb(255, 255, 255);"> Regards,</div>
<span class="x_x_elementToProof x_ContentPasted0
ContentPasted0" style="font-size: 12pt; margin: 0px;
background-color: rgb(255, 255, 255);">Bruce</span><br>
</div>
<br>
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<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" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext" moz-do-not-send="true">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
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