[Pw_forum] The scf can't converge

[Lorenzo Paulatto]

Dear Wei Wang,

> degauss = 0.03
this is a bit high, if you can afford more kpoints I would suggest to use
a lower value.

> mixing_beta = 0.05

this is extremely low, with such a low mixing beta there is no chance the
code converges in less than 20 iteration!

I cannot provide further detail without information on the system you are
trying to compute. Sorry.



-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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