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To complete the present comment, it is not needed to rerun "run_lapw".
You do not need to redo an SCF run to plot the bandstructure with
additionnal empty states. <br>
So you simply need to run in a non-selfconsistent way lapw1 to
regenerate the eigenvalues and then lapw2 to calculate the partial
charges and then the band structure. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
yasir saeed a écrit :
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<div>hi </div>
<div>you should increase emax at the end of case.in1 file , by
default it is 1.5 or 2.0 in new version, and </div>
<div> increase it to 2.5 or 3.0 and run_lapw again <br>
hope you understand it .</div>
<div>regards</div>
<div> </div>
Y. Saeed<br>
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<hr size="1"><b><span style="font-weight: bold;">From:</span></b>
Lukasz Plucinski <a class="moz-txt-link-rfc2396E" href="mailto:pluto@physics.ucdavis.edu"><pluto@physics.ucdavis.edu></a><br>
<b><span style="font-weight: bold;">To:</span></b> A Mailing list for
WIEN2k users <a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b><span style="font-weight: bold;">Sent:</span></b> Thu, August 26,
2010 1:40:17 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b> [Wien] Bands
above the Fermi edge<br>
</font><br>
Hello,<br>
<br>
I need to calculate band structure up to 20 eV above the Fermi edge.<br>
<br>
Could you please let me know which parameters in initialization, SFC,
and Bandstrucure should be increased to make this properly ?<br>
<br>
Regards,<br>
Lukasz<br>
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