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<div dir="auto">I just posted the message but it was hold by the QE-user ML server<br />
because of the reason, "Message body is too big: 368322 bytes with a<br />
limit of 200 KB".<br />
<br />
So I re-post it separately (two messages);<br />
1. message body and Bi-pdos<br />
2. Pr-pdos and the input file.<br />
——————— 1. message body and Bi-pdos<br />
<br />
Dear Giuseppe,<br />
<br />
Thank you for your comment.<br />
<br />
I evaluated atom projected DOS. The following figures are the pdos for<br />
Bi and (first one) and the pdos for Pr (second one).<br />
<br />
Each of the left-hand-side pdos were evaluated using the 'legacy'<br />
pseudopotential and I think it calculated correctrly the band<br />
structure.<br />
<br />
The right-hand-side pdos were evaluated using the same pseudopotential<br />
but the SSSP pseudopotential only for Pr.<br />
<br />
These figure indicates that the broad peaks at 2 eV are mainly<br />
composed of Bi state but still its broadening are caused by the SSSP<br />
pseudopotential for Pr.<br />
<br />
> You may also look into the pseudopotential file and see if it<br />
> contains an l=3 channel among valence electrons. If I'm reading<br />
> everything correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not<br />
> contain f electrons<br />
<br />
<br />
Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF <br />
> Valence configuration:<br />
> nl pn l occ Rcut Rcut US E pseu<br />
> 5S 1 0 2.00 1.300 1.600 -3.142979<br />
> 6S 2 0 1.50 1.300 1.600 -0.304450<br />
> 5P 2 1 6.00 1.400 1.800 -1.805127<br />
> 6P 3 1 0.50 1.400 1.800 -0.119192<br />
> 5D 3 2 1.00 1.100 1.700 -0.255308<br />
<br />
Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF <br />
> z_valence="13.000"<br />
> l_max="3"<br />
<br />
<br />
Yes, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons as<br />
you mentioned. But I can not understand why it affect the conduction<br />
levels of Bi. I'm not familiar with the pseudization procedure.<br />
<br />
The state of f-electrons of Pr are transferred (or interfered)<br />
the Bi empty states?<br />
<br />
I also attached the input file for the scf calculation which use the<br />
SSSP pseudopotential only for the Pr.<br />
<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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