<div dir="ltr">Thank you sir for your prompt response.</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Fri, Jul 25, 2025 at 3:47 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">For the DOS you have to run first<br>
<br>
x lapw2 -up -so -qtl<br>
x lapw2 -dn -so -qtl<br>
<br>
and then<br>
<br>
x tetra -up<br>
x tetra -dn<br>
<br>
Only the lapwso step is done only once.<br>
<br>
Am 25.07.2025 um 11:56 schrieb susanta mohanta:<br>
> Dear sir, thank you for your prompt reply. x lapwso -dn is not there in <br>
> newer versions of wien2k. What I observed is, with spin orbit, the up <br>
> DOS is changing whereas, the dn DOS is exactly the same as LDA/GGA <br>
> without so. That's why I am confused<br>
> <br>
> On Fri, Jul 25, 2025 at 3:16 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>>> wrote:<br>
> <br>
> It does not make sense to execute x lapwso -dn since lapwso couples<br>
> (combines) spin-up and dn anyway and the outputso contains eigenvalues<br>
> from up and down - in fact it can happen that a SINGLE eigenstate is a<br>
> combination of up and dn.<br>
> Later on, x lapw2 -so -up/-dn projects the corresponding up/dn parts<br>
> for the spin-polarized density.<br>
> <br>
> Look at the sequence (dayfile or :log file) which steps are executed<br>
> with runsp -so (-orb) and do not run steps individually unless<br>
> you understand it properly.<br>
> <br>
> Am 25.07.2025 um 10:14 schrieb susanta mohanta:<br>
> > Dear Prof Blaha and Wien2k users;<br>
> > In older version of<br>
> wien2k we<br>
> > were able to run<br>
> > *x lapwso -up -orb*<br>
> > *x lapwso -dn -orb***<br>
> ><br>
> > but in version 23.1 and 24 the -dn option is not working. What I<br>
> observe<br>
> > is that the down dos appear exactly the same as LDA/GGA; however<br>
> the up<br>
> > dos shifts towards lower energies (as expected). As my<br>
> understanding is<br>
> > concerned; the up dos usually shifts towards higher energies (in<br>
> > certain) with hubbard U. Am I correct? Since the *x lapwso -dn -<br>
> > orb***option is not available in the latest wien2k, how do I<br>
> check? or<br>
> > Conceptually I am doing wrong? Any suggestion would be appreciated.<br>
> ><br>
> > with best regards<br>
> > --<br>
> > *Dr. Susanta Kumar Mohanta*<br>
> > Assistant Professor in Physics<br>
> > Dept. of Basic Sciences<br>
> > Government College ofEngineering Kalahandi,<br>
> > Bhwanipatna-766002, Odish<br>
> > 7328025509, 8249969717<br>
> ><br>
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> -----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-158801165300<br>
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> <br>
> <br>
> <br>
> -- <br>
> *Dr. Susanta Kumar Mohanta*<br>
> Assistant Professor in Physics<br>
> Dept. of Basic Sciences<br>
> Government College ofEngineering Kalahandi,<br>
> Bhwanipatna-766002, Odish<br>
> 7328025509, 8249969717<br>
> <br>
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-- <br>
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</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="background-color:rgb(255,255,255)"><b>Dr. Susanta Kumar Mohanta</b><br></span></div><div>Assistant Professor in Physics<br></div><div><span style="background-color:rgb(255,255,255)">Dept. of Basic Sciences<br></span></div><div><span style="background-color:rgb(255,255,255)">Government College of<span></span> Engineering Kalahandi,<span></span><br></span></div><div>Bhwanipatna-766002, Odish</div><div>7328025509, 8249969717<br></div></div></div></div></div></div></div></div>