Dear all,
?
I performe?scf calculations but running the program is stopped with erorr " too
many bands are not converged".I chane the below parameter in the input scf
but?the error remains .
?
- reduce mixing beta from 0.7 to 0.5 and 0.3.
- increase energy cut off to from 60 to 70 Ry
Also, I alter?C.pz-vbc.UPF to C.pz-rrkjus.UPF but this failure appears?"
diagonalization (ZHEGV*) failed "
?
?Can anyone help me?
?
Somayeh Fotoohi
?
?
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