<div dir="auto">Not directly related to the mismatch, I don't expect either using +U or putting the 4f into the core to be correct. For LnScO3 (PRM 2 (2018) 025001) -eece was significantly better, combined with +U to estimate the effect of a valence hole on the width (Slater-Janek, similar to LDA 1/2).<div dir="auto"><br></div><div dir="auto">Different from what others do, but I argue that the agreement with experiment supports this approach.<br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 30, 2020, 08:12 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Of course there is a DOS in the papers you quoted. And they show where <br>
EF is.<br>
<br>
Plot both, the band structure and the DOS in Ry and put them next to <br>
each other.<br>
<br>
There must be some mistake, but I don't know where ....<br>
<br>
On 1/30/20 12:36 PM, Anup Shakya wrote:<br>
> <br>
> Dear Prof. Blaha,<br>
> <br>
> The DOS for this material has not been reported so I could not compare <br>
> it. In both cases without SOC and with SOC the DOS and band structures <br>
> calculated in Wien2K by me match with each other. I have taken the <br>
> correct Fermi energy from case.scf file and for SOC I have performed all <br>
> the steps including x spaghetti -so. The band structure obtained by me <br>
> is in very good agreement with the reported paper as discussed before. <br>
> The only problem with the results obtained by me is that there is a <br>
> shift in the Fermi level by around 1 eV compared to the reported one. Is <br>
> it because of the open core approximation or I am making some mistake? <br>
> Please let me know if you need any more information. Looking forward to <br>
> hearing from you.<br>
> <br>
> Sincerely,<br>
> Anup Pradhan Sakhya (Ph.D.)<br>
> Visiting Post-Doctoral Fellow<br>
> DCMP&MS, TIFR, Mumbai<br>
> <br>
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<br>
P.Blaha<br>
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