[Pw_forum] If one atom is heavy, another is lighter, what type of pseudo potentials should be used ?

[Sitangshu Bhattacharya]

Dear Jagadish,

It depends what you are trying to achieve. For example, spins are required
for all elements if your target is to compute optical processes... etc.

Regards
Sitangshu

On Sat, Jan 6, 2018 at 7:07 PM, Jagdish verma <jagdishv.pu at gmail.com> wrote:

> Dear Users,
>
> I am working on a material in which there are two types of atoms. One of
> them is  heavy mass atom and another atom is having light mass. I am using
> Norm-Conserving pseudo potentials for both of them.
> Now, I want to incorporate spin-orbit coupling in my calculations since
> one of the atom is of heavy mass.
> *1)* Do I need full relativistic norm conserving pseudo potentials for
> both type of atoms for heavy as well as light atom?
> *2)* Or should I use full relativistic norm-conserving psp for heavy atom
> and continue to use scalar relativistic norm-conserving psp for light atom
> ? Is code going to complain about it ?
> Can choosing *2nd* way may lead to impropriety in the results ?
> I would be happy if I could get your valuable suggestions.
>
> With best regards,
> Jagdish Verma
>
>
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Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
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