[Pw_forum] spin-orbit interaction + pressure

[Максим Арсентьев]

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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