[Pw_forum] spin-orbit interaction + pressure

[Максим Арсентьев]

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.markov at 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.paulatto at 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
> >>
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> >>
> >
> >
> >
> > --
> > Best wishes,
> > Maxim Arsent'ev, Ph.D. (Chemistry)
> > Laboratory of research of nanostructures
> > Institute of Silicate Chemistry of RAS
> > _______________________________________________
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>
>
> Maksim Markov, Doctorant
> Laboratoire des Solides Irradies
> Ecole Polytechnique
>
> Route de Saclay
> 91128 Palaiseau
>
> tel: +33 1 69 33 44 97
>
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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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