[Pw_forum] convergence of relaxation caculation
hande at newton.physics.metu.edu.tr
Fri Aug 1 10:08:47 CEST 2008
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
Department of Physics
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
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