[Pw_forum] charge density difference

[Paolo Giannozzi]

I don't think there is a "correct" way to perform
the calculation you want, as opposed to an "incorrect" 
one. It depends what you want to show. Likely the difference
between the two approaches will be invisible.

P.

On Tue, 2013-01-15 at 13:59 -0500, Peng Chen wrote:
> Dear All,
> 
> 
> I computed charge densities for two different spin states. There are
> two ways:
> 1) use experimental crystal structure without relaxation. The atomic
> positions are exactly the same in two states.
> 2) relax with fixed crystal dimensions (a, b, c). In this case, the
> relaxed atomic positions are very close (difference <0.01\AA), but not
> the same for two spin states. 
> 
> 
> The charge density difference for these two ways are different. I am
> just curious which way will be  correct  to obtain the charge density
> difference for two spin states?
> 
> 
> 
> -- 
>   Best Regards.
>         Peng  
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-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy