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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/6e044f83/attachment.htm>