[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
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