In most cases this is because you did the initialization wrong, probably bad RMT values. Please attach your case.struct file.
2012/2/29 ben amara imen <imen.benamara5 at gmail.com>: > > > > Hello! > > i'm trying to determine the electronic structure of my compound, but when I > run the? SCF, i get the following error: > > Error in LAPW1 > ?'SELECT' - no energy limits found for L= > 1 > ?'SELECT' - E-bottom -200.00000?? E-top -200.00000 > > knowing that? the file in1 is the following: > > ?WFFIL? EF= 0.50000?????? (WFFIL, WFPRI, ENFIL, SUPWF) > ? 7.00?????? 10??? 4 (R-MT*K-MAX; MAX L IN WF, V-NMT > ? 0.30??? 5? 0????? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > ?1??? 0.30????? 0.000 CONT 0 > ?1?? -6.87????? 0.001 STOP 0 > ?2?? -1.09????? 0.002 CONT 0 > ?2??? 0.30????? 0.000 CONT 0 > ?0??? 0.30????? 0.000 CONT 0 > ? 0.30??? 3? 0????? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > ?0?? -1.02????? 0.002 CONT 0 > ?0??? 0.30????? 0.000 CONT 0 > ?1??? 0.30????? 0.000 CONT 0 > K-VECTORS FROM UNIT:4? -11.0?????? 2.5?? 302?? emin/emax/nband #red > > > > What can i do ?? Can you help me please and? thanks in advance > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
