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/ --------------------------------------------------------------------------