Dear Prof. Peter Blaha<div><br></div><div>Thank you for guidance.</div><div>True Regards</div><div>M. Sajjad <br><br><div class="gmail_quote">On Sun, May 26, 2013 at 1:24 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I want to know that what value we should usually select for mixing factor while making some change in case.inm file during mBJ calculations? the relative line is given below<br>
<br>
0.20 mixing FACTOR for BROYD/PRATT scheme<br>
and I used the command runsp_lapw -cc 0.00001 -in1new 2 -i 100<br>
but the charge is not converged after SCF. Although this problem was solved by setting<br>
0.10 mixing FACTOR for BROYD/PRATT scheme<br>
and<br>
runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI<br>
but I want to know if someone has more information.<br>
</blockquote>
<br></div>
Most likely, you have done the right thing.<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
After mBJ, I calculated band structure and faced an error on clicking spaghetti -up and the error was<br>
<br>
number of k-points read in case.vector= 51<br>
error reading QTLs (inconsistent qtl-file):<br>
band: 44 k-point: 24<br>
execution continued without fat-bands ....<br>
SPAGH END<br>
0.040u 0.032s 0:00.07 100.0% 0+0k 0+1744io 0pf+0w<br>
<br>
and then clicked the last step and got the band structure. what is the solution to this error and is the band structure right?<br>
</blockquote>
<br></div>
The bandstructure is correct.<br>
The error comes because you have a case.qtl file (from a DOS or a GGA-bandstructure ?) which<br>
does not fit to your present band structure. Nothing to worry, unless you want "band-characters"<br>
in fat-band plots. Then you would need to run x lapw2 -qtl -band<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br></div>