Dear Dr Blaha and users<br><br>I have the same problem again and again. I have tried once more with creating new session and structure files. Please have a look at case.in1 and case.scf2 files and suggest accordingly. Thanks a lot.<br>
P.S: s and p states have different energies this time.<br>regards,<br clear="all">SHAHID RASUL <br>Doctoral Student<br>Department of Materials Engineering<br>Mob:+81-80-3435-1632<br><a href="http://www.brainyquote.com/quotes/authors/o/ogden_nash.html" target="_blank">Ogden Nash</a> - "The trouble with a kitten is that when it grows up, it's always a cat."
<br><br><div class="gmail_quote">On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul <span dir="ltr"><<a href="mailto:srjurir@gmail.com">srjurir@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Dr. Blah<br>Thanks for your reply. I changed it myself with out any clue. However, even it was not changed the generated error was the same. <br clear="all"><font color="#888888"><br>SHAHID RASUL <br></font><div><div>
</div><div class="h5"><br><br><div class="gmail_quote">On Tue, Jul 28, 2009 at 5:42 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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">How was the case.in1 file produced ? Did you change anything yourself ??<br>
<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
1 0.30 0.000 CONT 1<br>
1 -6.11 0.005 STOP 1<br>
0 -6.11 0.010 CONT 1<br>
0 0.30 0.000 CONT 1<br>
<br>
It is very unusual that s and p states have the same energy-parameter (-6.11) ???<br>
<br>
Shahid rasul schrieb:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div>
Dear Users<br>
<br>
I am using Wien2k for calculation of electronic structure of LiFePO4. When i start the cycle it stops and gives the following error.<br>
<br>
*L2main - QTL-B Error<br>
<br>
<br>
129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w*<br>
<br>
I have checked the Scf file and it shows the following error:<br>
<br>
QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 ATOM= 3 L= 0<br>
Check for ghostbands or EIGENVALUES BELOW XX messages<br>
Adjust your Energy-parameters or use -in1new switch, check RMTs !!!<br>
<br>
<br>
:WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 ATOM= 3 L= 0<br>
:WARN : You should change the E-parameter in case.in1 or use -in1new switch<br>
<br>
I have tried the FAQS and the manual to get rid of the error but could not. Could you please help me out there. Please also find the structure.in1 file as well. Thanks a lot.<br>
<br>
SHAHID RASUL<br>
<br>
<br></div></div>
------------------------------------------------------------------------<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br><font color="#888888">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<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/theochem/</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</font></blockquote></div><br>
</div></div></blockquote></div><br>