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<div dir="auto">Dear Giuseppe,<br />
<br />
Thank you for your comment.<br />
<br />
The output file of the calculation using the ‘legacy' <span style="color:var(--textColor);background-color:var(--backgroundColor)">pseudopotentials contains the following lines.</span><br />
<br />
number of atoms/cell = 20<br />
number of atomic types = 4<br />
number of electrons = 164.00<br />
<br />
And it seemed me provide us a ‘correct’ band structure.<br />
(Note that the cell defined in the input file has two units of Ba2PrBiO6 (20 atoms/cell).)<br />
<br />
<br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">And the output file of the calculation using the Pr ‘SSSP' pseudopotential contains the following lines.</span><br />
<br />
number of atoms/cell = 20<br />
number of atomic types = 4<br />
number of electrons = 168.00<br />
<br />
And it resulted in a ‘strange' band structure.<br />
<br />
<br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">> I don't see a Pr f shell in the projwfc.x plots you posted. Maybe I</span><br />
<br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">I only plotted the calculated result of the projwfc.x. </span><br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">The program returned no other Pr pdos states.</span><br />
<br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">(Or does it mean that the projwfc.x could not recognize the f-state?)</span><br />
<br />
<br />
<br />
<span style="color:#000000">敬具</span><br />
<span style="color:#000000">Best regards</span><br />
<br />
<span style="color:#000000">---</span><br />
<span style="color:#000000">西館数芽</span><br />
<span style="color:#000000">Kazume NISHIDATE Ph.D</span><br />
<br />
<span style="color:#000000">Department of Systems Innovation Engineering, </span><br />
<span style="color:#000000">Graduate School of Science and Engineering, Iwate University</span><br />
<span style="color:#000000">4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN</span><br />
<span style="color:#000000">Phone:+81-19-621-6391</span><br />
<a href="https://mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a><span style="color:#000000">, </span><a href="https://mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a><br />
<a href="https://sites.google.com/site/nisidatelab/" target="_blank">https://sites.google.com/site/nisidatelab/</a><br /></div>
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