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...@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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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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