[Wien] My calculation can not converge!!!

[saeid jalali]

I am sure you meant *.inm and not *.in1! According to
my knowledge from the last discussions in the
mailinglist (maybe two years ago) mixing parameter in
the PRATT scheme in the case.inorb should not be taken
so far from one to avoid confusing with the other
mixing parameter in the case.inm: 1 as a mixing
parameter in the PRATT mixmod in the case.inorb is an
optimized value for most cases.
However mixing parameter in the case.inm can be
reduced even to 0.001 if necessary.
Another point is this that the convergence of the
LDA+U calculations depends on the initial conditions.
Your,
Saeid.
--- panzhijun2002 <panzhijun2002 at sjtu.edu.cn> wrote:
> Hi,users of wien2k:
>    I am calculating the electronic structure (band
> structure and DOS) for NiO with LDA+U.The mixing
> factor is 0.01 both in NiO.in1 and in NiO.inorb.But
> the calculation can not converge after more than 200
> cycles.Who have the same experience as this? Please
> help me.Best regards.
> 
>                                               Zhijun
> Pan 
> 
> 


		
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