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 <[email protected]> To: PWSCF Forum <[email protected]> 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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