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<div dir="auto">Dear all,<br />
<br />
I have been checking the SSSP pseudopotentials by applying these to my<br />
system (Ba2PrBiO6), but I encountered something strange result when I<br />
calculate its band structure.<br />
<br />
I attached the band structure plot along the gamma to X points.<br />
<br />
I can obtain the left hand side plot when I use the 'legacy'<br />
pseudopotentials.<br />
<br />
Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF<br />
Pr 140.90765 Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF<br />
Bi 208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF<br />
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br />
<br />
These are taken from the 'Ready-to-use PP tables'.<br />
<a href="http://pseudopotentials.quantum-espresso.org/legacy_tables" target="_blank">http://pseudopotentials.quantum-espresso.org/legacy_tables</a><br />
<br />
Where the Fermi level was set to zero eV. We can see the two Bi<br />
states at 2 eV. The same band structure plot can be obtained by using<br />
the another DFT code (VASP) and I think it is a reliable one.<br />
<br />
However, if I switch the Pr pseudopotential to the SSSP one<br />
(Pr.GGA-PBE-paw-v1.0.UPF) suddenly ghost like states appear at the 2<br />
eV (right hand side plot).<br />
<br />
I know that there are also the SSSP version for Bi and O but these do<br />
not alter the band structure plot (all these resulted in the left hand<br />
side plot).<br />
<br />
I think these 'ghost like bands' at 2 eV are irrelevant states<br />
and should not appear in the band structure.<br />
Or am I wrong?<br />
<br />
<br />
Any information regarding the above points would be greatly<br />
appreciated.<br />
<br />
<br />
<br />
<img style="max-width:100%;height:auto" src="cid:9D85E99468AB479DBEB40628A5B916C3" /><br />
<br /></div>
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<div class="" dir="auto">敬具<br />
Best regards<br />
<br />
---<br />
西館数芽<br />
Kazume NISHIDATE Ph.D<br />
<br />
Department of Systems Innovation Engineering,<br />
Graduate School of Science and Engineering, Iwate University<br />
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN<br />
Phone:+81-19-621-6391<br />
<a href="mailto:kazume.nishidate@gmail.com">kazume.nishidate@gmail.com</a>, <a href="mailto:nisidate@iwate-u.ac.jp">nisidate@iwate-u.ac.jp</a><br />
<a href="https://sites.google.com/site/nisidatelab/">https://sites.google.com/site/nisidatelab/</a><br /></div>
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