Dear Eduardo, You are right. Thumb rule is: there is no appreciable splittings in the band edges with atoms with at. number < 40. However, if the crystal is having time reversal symmetry and your are working with multiple layers, I would suggest to take fully relativistic, nc, core-corrected pseudo for all the species. In this way you can get the spin occupancy in different |n,k> due to different atoms. This kind of approach will give you much detailed information when you calculate the 1st and second order electron-phonon self energies/GW/BSE, etc.
Regards, Sitangshu On Mon, Jan 8, 2018 at 1:57 AM, Eduardo Menendez <[email protected]> wrote: > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electrical and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/
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