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"><br>SHAHID RASUL <br><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">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 class="h5">
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>
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<br>
-- <br>
<br>
P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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