[Pw_forum] scf calculations

somayeh fotohi somayehfotohi at yahoo.com
Thu Mar 1 09:40:10 CET 2012





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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