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Hi Giuseppe,<br>
<br>
I've tried the Cr.pbe-sp-van.UPF but my bulk modulus calculation is
off by about 25-50%. I've tried a calculation with no magnetisation
set, nspin=1, and one with a starting magnetisation and nspin=2, but
the results are quite similar.<br>
<br>
lattice
constant/bohr bulk modulus/GPa<br>
Exp: 5.44
190<br>
No starting magnetisation: 5.37
257<br>
With starting magnetism:
5.37 257<br>
<br>
I might have made a mistake in my input file, but I was hoping for
the results to be different. Would I need to rethink my input or
look for a new pp?<br>
<br>
All the best,<br>
<br>
Ben<br>
<br>
<br>
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<p style="margin: 0px; text-indent: 0px;">Dear Ben</p>
<p style="margin: 0px; text-indent: 0px;">There is a nice USPP for
Chromium in the QE online library. It is <a
moz-do-not-send="true"
href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Cr.pbe-sp-van.UPF"><span
style="text-decoration: underline; color: rgb(0, 87, 174);">Cr.pbe-sp-van.UPF</span></a>
and has the 3s and 3p semicore states in valence. I've used it
some time ago, and it is as fine as an ultrasoft PP can be...</p>
<p style="margin: 0px; text-indent: 0px;">HTH</p>
<p style="margin: 0px; text-indent: 0px;">Giuseppe</p>
<p style="margin: 0px; text-indent: 0px;">On Tuesday 04 June 2013
23:44:36 Ben Palmer wrote:</p>
<p style="margin: 0px; text-indent: 0px;">> Hi everyone, I've
been trying to make a PP for chromium using atomic.</p>
<p style="margin: 0px; text-indent: 0px;">> I've made one so
far, but when testing Delta E is quite far out. I was</p>
<p style="margin: 0px; text-indent: 0px;">> hoping to include
some of the core electrons, but I'm not sure how to do</p>
<p style="margin: 0px; text-indent: 0px;">> it.</p>
<p style="margin: 0px; text-indent: 0px;">> </p>
<p style="margin: 0px; text-indent: 0px;">> This is my input
script at the moment:</p>
<p style="margin: 0px; text-indent: 0px;">> </p>
<p style="margin: 0px; text-indent: 0px;">> &input</p>
<p style="margin: 0px; text-indent: 0px;">> title='Cr'</p>
<p style="margin: 0px; text-indent: 0px;">> zed=24.</p>
<p style="margin: 0px; text-indent: 0px;">> iswitch=3,</p>
<p style="margin: 0px; text-indent: 0px;">> nld=10</p>
<p style="margin: 0px; text-indent: 0px;">> rlderiv=2.90,</p>
<p style="margin: 0px; text-indent: 0px;">> eminld=-4.0,</p>
<p style="margin: 0px; text-indent: 0px;">> emaxld=4.0,</p>
<p style="margin: 0px; text-indent: 0px;">> deld=0.01,</p>
<p style="margin: 0px; text-indent: 0px;">> rpwe=2.90,</p>
<p style="margin: 0px; text-indent: 0px;">> rel=1,</p>
<p style="margin: 0px; text-indent: 0px;">> lsmall=.true.,</p>
<p style="margin: 0px; text-indent: 0px;">> dft='PBE',</p>
<p style="margin: 0px; text-indent: 0px;">> verbosity='high',</p>
<p style="margin: 0px; text-indent: 0px;">>
file_charge='charge.out',</p>
<p style="margin: 0px; text-indent: 0px;">> config='[Ar] 3d5
4s1 4p0',</p>
<p style="margin: 0px; text-indent: 0px;">> /</p>
<p style="margin: 0px; text-indent: 0px;">> &inputp</p>
<p style="margin: 0px; text-indent: 0px;">> pseudotype=3,</p>
<p style="margin: 0px; text-indent: 0px;">>
file_pseudopw='Cr.pbe-sr-uspp-tm.UPF',</p>
<p style="margin: 0px; text-indent: 0px;">> lloc=0,</p>
<p style="margin: 0px; text-indent: 0px;">> nlcc=.true.,</p>
<p style="margin: 0px; text-indent: 0px;">> new_core_ps=.true.,</p>
<p style="margin: 0px; text-indent: 0px;">> tm=.true.,</p>
<p style="margin: 0px; text-indent: 0px;">> rcore=2.0,</p>
<p style="margin: 0px; text-indent: 0px;">> /</p>
<p style="margin: 0px; text-indent: 0px;">> 3</p>
<p style="margin: 0px; text-indent: 0px;">> 3D 3 2 5.00 0.00
1.5 1.5</p>
<p style="margin: 0px; text-indent: 0px;">> 4P 2 1 0.00 0.00
2.5 2.5</p>
<p style="margin: 0px; text-indent: 0px;">> 4S 1 0 1.00 0.00
2.5 2.5</p>
<p style="margin: 0px; text-indent: 0px;">> </p>
<p style="margin: 0px; text-indent: 0px;">> I also wasn't sure
which shell to use for lloc, but varying it hasn't</p>
<p style="margin: 0px; text-indent: 0px;">> made a noticable
change to the Delta E on testing.</p>
<p style="margin: 0px; text-indent: 0px;">> </p>
<p style="margin: 0px; text-indent: 0px;">> Thank you,</p>
<p style="margin: 0px; text-indent: 0px;">> </p>
<p style="margin: 0px; text-indent: 0px;">> Ben Palmer Student
@ University of Birmingham, UK</p>
<p style="margin: 0px; text-indent: 0px;">>
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hommes naissent et demeurent</p>
<p style="margin: 0px; text-indent: 0px;">libres et ègaux en
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<p style="margin: 0px; text-indent: 0px;"> Giuseppe Mattioli </p>
<p style="margin: 0px; text-indent: 0px;"> CNR - ISTITUTO DI
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<p style="margin: 0px; text-indent: 0px;"> E-mail:
<a class="moz-txt-link-rfc2396E" href="mailto:giuseppe.mattioli@ism.cnr.it"><giuseppe.mattioli@ism.cnr.it></a></p>
<p style="margin: 0px; text-indent: 0px;"> ResearcherID:
F-6308-2012</p>
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