Dear Dr. Blah Thanks for your reply. I changed it myself with out any clue. However, even it was not changed the generated error was the same.
SHAHID RASUL On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > How was the case.in1 file produced ? Did you change anything yourself ?? > > 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 1 0.30 0.000 CONT 1 > 1 -6.11 0.005 STOP 1 > 0 -6.11 0.010 CONT 1 > 0 0.30 0.000 CONT 1 > > It is very unusual that s and p states have the same energy-parameter > (-6.11) ??? > > Shahid rasul schrieb: > >> Dear Users >> >> I am using Wien2k for calculation of electronic structure of LiFePO4. When >> i start the cycle it stops and gives the following error. >> >> *L2main - QTL-B Error >> >> >> 129.024u 3.886s 0:17.86 744.1% 0+0k 0+6872io 0pf+0w* >> >> I have checked the Scf file and it shows the following error: >> >> QTL-B VALUE .EQ. 8390.54042 in Band of energy -6.11181 ATOM= 3 >> L= 0 >> Check for ghostbands or EIGENVALUES BELOW XX messages >> Adjust your Energy-parameters or use -in1new switch, check RMTs !!! >> >> >> :WARN : QTL-B value eq.8390.54 in Band of energy -6.11181 ATOM= 3 >> L= 0 >> :WARN : You should change the E-parameter in case.in1 or use -in1new >> switch >> >> 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. >> >> SHAHID RASUL >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090728/4eb64b32/attachment.htm>