[Wien] scf

Mourad Karima mounirwienph at yahoo.fr
Sun Nov 18 18:42:37 CET 2012


Dear All

I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth)
In runs I'm getting the problem' there is energy in     SCF NOT CONVERGED 
kGEN =150
kmax=9
gmax=14

this is my last case.inm

MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
9999  8         idum, HISTORY

so I must stopping the runs or what ?   I repeat the calculation 

what is this problem due to   ?

thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121118/b477204b/attachment.htm>


More information about the Wien mailing list