[Pw_forum] convergence of relaxation caculation

Hande Ustunel hande at newton.physics.metu.edu.tr
Fri Aug 1 10:08:47 CEST 2008

Dear Meisam,

You would still need to provide input and output because "doesn't converge"
means very little out of context. We need to see what that means. Besides,
5 scf cycles is not very many cycles. Is it possible that you mean atomic
steps? Even so, it's still acceptable.


On Fri, 1 Aug 2008, meisam aghtar wrote:

> Dear Stefano
I didn¢t change any parameters and they are in default mode. I used automatic meshing BZ,1*1*8.also I have not fixed any position. in output , after 5 scf cycles the system doesn¢t converge. I think if I  disrupt the position it would converge but I don¢t know how I could make this system converge.  
Thanks for your attention.
Msc student, physics department of Kashan university  


Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264

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