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

[Eduardo Menendez]

Dear Sitangshu,

Could you, please, expand your answer? I used to think that the spin-orbit
coupled pseudopotential is no needed for the light atom.
I just think that the spin components are in the wave function as long as
one set noncollinear=.true. , or, alternatively, that the coupling terms in
the psp of light atoms should be very small.

Is there any article explaing the theory of spin-orbit coupled
pseudopotential calculations and/or pseudopotential generation?

Best regards,
Eduardo Menendez Proupin
University of Chile

---------- Mensaje reenviado ----------
From: Sitangshu Bhattacharya <sitangshu at iiita.ac.in>
To: PWSCF Forum <pw_forum at pwscf.org>
Cc:
Bcc:
Date: Sat, 6 Jan 2018 22:47:40 +0530
Subject: Re: [Pw_forum] If one atom is heavy, another is lighter, what type
of pseudo potentials should be used ?
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
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