[Pw_forum] spin-orbit interaction + pressure

[Maksim Markov]

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

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