<div dir="ltr">Thanks you sir, <div><br></div><div>The value of RMT automatically determined by SET RMT programs. We attached here input file. if we not SET the RMT values its shows following error</div><div><pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">
ATOM 1 Fe1 ATOM 4 Fe4
RMT( 1)=2.20000 AND RMT( 4)=2.20000
SUMS TO 4.40000 LT. NN-DIST= 4.68872
ATOM 2 Fe2 ATOM 4 Fe4
RMT( 2)=2.20000 AND RMT( 4)=2.20000
SUMS TO 4.40000 LT. NN-DIST= 4.68872
ERROR !!!!!!!!!!!!!!!
RMT( 3)=2.20000 AND RMT( 6)=2.20000
SUMS TO 4.40000 GT NNN-DIST= 3.41330
ATOM 4 Fe4 ATOM 2 Fe2
RMT( 4)=2.20000 AND RMT( 2)=2.20000
SUMS TO 4.40000 LT. NN-DIST= 4.68872
ATOM 5 Fe5 ATOM 3 Fe3
RMT( 5)=2.20000 AND RMT( 3)=2.20000
SUMS TO 4.40000 LT. NN-DIST= 4.68872
ERROR !!!!!!!!!!!!!!!
RMT( 6)=2.20000 AND RMT( 3)=2.20000
SUMS TO 4.40000 GT NNN-DIST= 3.41330
ERROR !!!!!!!!!!!!!!!
RMT( 6)=2.20000 AND RMT( 7)=2.20000
SUMS TO 4.40000 GT NNN-DIST= 3.59716
ERROR !!!!!!!!!!!!!!!
RMT( 6)=2.20000 AND RMT( 11)=2.20000
SUMS TO 4.40000 GT NNN-DIST= 3.70860
ERROR !!!!!!!!!!!!!!!
RMT( 7)=2.20000 AND RMT( 11)=2.20000
SUMS TO 4.40000 GT NNN-DIST= 3.25345</pre></div><div>
</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jan 27, 2014 at 7:17 PM, 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">Are you sure that your struct file is correct ??<br>
<br>
You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for Al only 1.35 ???<br>
<br>
Did you, by chance, mix bohr and ang units for the lattice parameters ??<div class="im"><br>
<br>
On 01/27/2014 02:13 PM, Luis Ogando wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Vishal Jain,<br>
<br>
I believe that this link may be useful :<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/msg09836.html</a><br>
All the best,<br>
Luis<br>
<br>
<br>
<br></div>
2014-01-26 vishal jain <<a href="mailto:vjain045@gmail.com" target="_blank">vjain045@gmail.com</a> <mailto:<a href="mailto:vjain045@gmail.com" target="_blank">vjain045@gmail.com</a>>><div class="im"><br>
<br>
Dear All<br>
<br>
We are getting following error after 15 scf cycle.<br>
<br>
'LAPW2' semicore band ranges too large, ghostband?<br>
<br>
Structure file attached with mail and initialization done with these<br>
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)<br>
<br>
Thanks and Regards<br>
<br>
Vishal Jain<br>
Research Scholar<br>
Department of Physics<br>
MLSU, Udaipur<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br></div>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><div class="im">
<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at:<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
<br>
<br>
<br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------</font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></div></blockquote></div><br></div>