[Pw_forum] spin-orbit interaction + pressure

[Maksim Markov]

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.

Best regards,

Maksim Markov, Doctorant
Laboratoire des Solides Irradies
Ecole Polytechnique

Route de Saclay
91128 Palaiseau

tel: +33 1 69 33 44 97


> Dear Lorenzo,
>
> I have a question too.
> How to get accurate total energy calculations for phase diagrams?
> I have read 2 papers from respective journals dealing with the same object
> but having (!) different results.
> In my calls I have result which is medium between these two papers.
>
> Thank you, Maxim.
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