[Wien] Lapw1
ben amara imen
imen.benamara5 at gmail.com
Wed Feb 29 16:26:35 CET 2012
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>
More information about the Wien
mailing list