[Pw_forum] Re : scf calculations

[Abdeslam Houari]

Dear Somayeh;
Since you have reduced the beta-mixing and increased the cut-off without success, try to change the type of diagonalization (for the two kind of PP)...it will may be work.  

Good luck

=======================================
Abdesalem HOUARI
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Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.houari at univ-bejaia.dz & habdslam at yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
========================================


--- En date de : Jeu 1.3.12, somayeh fotohi <somayehfotohi at yahoo.com> a écrit :

De: somayeh fotohi <somayehfotohi at yahoo.com>
Objet: [Pw_forum] scf calculations
À: Pw_forum at pwscf.org
Date: Jeudi 1 mars 2012, 9h40





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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