[Pw_forum] spin-orbit interaction + pressure

[Lorenzo Paulatto]

On Monday, November 28, 2016 11:12:52 PM CET Maksim Markov wrote:
> Dear Maxim,
> 
> The results depend on pseudopotential you use. For example, you might have
> different exchange-correlation parts or include (or not include) semi-core
> states in valence. In this case it is not surprising that you have
> different
> results.

Just a little comment on top of what Maxime said. It is unrealistic to have 
very accurate phase diagrams with DFT, for several reason. But in particular, 
the energy scale is quite very wide: 300K correspond to just 0.0005Ry (0.5 
mRy)



-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
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