[Pw_forum] Why the calculated equilibrium lattice parameters are significantly larger than the experiment?

[Stefano Baroni]

Dear Yan Li,

please let us know which system are you studying, as well as more  
details on your calculation. The behavior you observed may depend on  
your pseudopotential, or on some know failure of dft, or on many  
other reasons.

Also, please do not forget to include your affiliation in the signature.

Best
Stefano Baroni

On Nov 13, 2007, at 12:57 PM, 岩 李 wrote:

> Dear all,
>
>
> I was using a pseudopotential made by ld1.x to simulate the  
> equation of states. But the equilibrium lattice parameters are much  
> larger than the experiment. No improvements have been achieved  
> although rcut is increased in the pseudopotenitals. Would you  
> please tell me what else can affect the results in spite of the rcut?
>
> Best regards,
> Yan Li
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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