[CPMD-list] Re: Fermi Energy of Bulk Gold

[Zhenyu LI]

Hi again,

I find that the calculation with FREE ENERGY FUNCTIONAL at zero temperature
gives different result from the calculation without FREE ENERGY FUNCTIONAL.
strange, right?

Zhenyu
 
> The default electron temperature for FREE ENERGY FUNCTIONAL is high.
> If I want to calculate the electronic structure for zero temperature,  how
> about
> to directly set TEMPERATURE ELECTRON to zero with FREE ENERGY FUNCTIONAL? 
> 
> >And should you experience problems with convergence,
> > you should employ some mixing of the electron density.
> 
> I have expected that if I don't specify any mixing keywords in my
> input file, a default
> mixing scheme ( Anderson ? )  will be used, right? 
> 
> And if anybody can share some experience on choosing mixing method, it
> will be  greatly
> appreciated. There are a few mixing methods in CPMD, but I don't know
> which one should
> be chosen for a specific problem. 
> 
> Best wishes,
> Zhenyu
>