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. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
