Maxim, Pseudopotential of Mn you use has s and p semicore states in valence.
A brief check of the articles you have attached shows that U_{Fe} parameters are slightly different (U_Fe = 5eV in Li et al and U_Fe = 4.5 eV ). Li et al used VASP and PAW pseudos from VASP library, while H. Lee et al used QE and ultrasoft pseudos. In your place, I would try to use the same paratameters as H. Lee and to reproduce their results. Best regards, Maxime > Dear Maxim, > > I used GGA Mn psp, believe semicore not used often in my case (Li2MnSiO4). > I used > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mn.pbe-sp-van.UPF > and the same analogs for Li, Si, O. > this is my input > And these two papaers with their graphs > http://pubs.rsc.org/en/content/articlelanding/2014/ta/c3ta14885h#!divAbstract > http://pubs.acs.org/doi/abs/10.1021/cm500803e > > 2016-11-29 12:59 GMT+04:00 Lorenzo Paulatto > <lorenzo.paula...@impmc.upmc.fr> > : > >> 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Best wishes, > Maxim Arsent'ev, Ph.D. (Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Maksim Markov, Doctorant Laboratoire des Solides Irradies Ecole Polytechnique Route de Saclay 91128 Palaiseau tel: +33 1 69 33 44 97 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum