[Pw_forum] Help

[dario rocca]

Dear Hassan,
Did you have a good reason to change pseudopotentials?
If you don't, your way of proceeding is not the most "elegant" but still
legitimate.
There are certain approximations and properties which are significantly
more affected by the pseudopotential (an optical
gap approximated at the PBE level is probably weakly affected by the
pseudopotential while at the Bethe-Salpeter equation level of theory
the effect is likely to be more important).
If you do not find the expected result you might try using the
pseudopotentials consistently. Still the pseudopotential
should not change the physics of your problem, and, in case it does, I
would not trust the final result
Best,
Dario


On Sun, Jan 15, 2017 at 3:17 AM, HASSAN AHMOUM <h.ahmoum at gmail.com> wrote:

> Dear users,
>
> I did a study on the crystallin electronics and thermoelectric and
> magnetic properties using ultrasoft pseudopotential and for the optical
> properties I used norme-conserving pseudopotential, my question now is:
> do I have the right to publish all these results knowing that I changed
> the type of pseudopotential to study optical properties?
>
> for optical properties i used the cristallin structure founded in the case
> of ultrasoft, do i have right to do this too?, or i should do optimized
> again with norme-conserving pseudopotential( we all know that i will get
> different value of lattice parameter --> different properties).
>
> and another thing, the electrical gap is superior than optical gap,in the
> reality it's opposite.
>
> any adive please
>
>
>
>
>
>
>
>
>
> *---------------------------------------------------------------------------------------------------------------------------
>      Hassan AHMOUMEquipe Physique de la Matière Condensée et Modélisation
> des sysèmes. (EPMCMS).Laboratoire Physique des Matériaux et Modélisation
> des Systèmes (LP2MS).Université Moulay Ismail- Faculté des Sciences de
> Meknès.BP 11201, Zitoune Meknès-MarocTel. +212 603-73-05-96*
>
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