Dear Maksim, In some extent I satisfied by those curves. Now I need get accurate calculations of structure, because for this case I have cell volume different from both those authors and hence mine is mistakenly. Does my input allow get accurate geometry optimization?
Thanks in advance. 2016-12-02 23:40 GMT+04:00 Maksim Markov <maksim.mar...@polytechnique.edu>: > 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 > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
Li2MnSiO4 (1).in
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