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 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
