Dear Davide, Thanks for the reply. I guess I understand that a calculation can be only 'non-spin-pol' or 'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these during discussions? Atleast, I have been in discussions where people say 'PM calcs or FM calcs' which nobody interprets in the literal sense!
Nevertheless, let me be more specific. How does espresso simulate a paramagnetic state for a system having unpaired spins ( a system which does not have closed shells). Thanks. Subhradip > Subhradip Ghosh wrote: >> I would like to know how the latest version of espresso can be used to >> do >> paramagnetic calculation? Would nspin=1 be enough? > > Dear Subhradip, > a "material" can be paramagnetic, not a "calculation". Actually, > materials > can be paramagnetic, diamagnetic, ferromagnetic, antiferromagnetic, ... > > Calculations can be either "spin polarized" (nspin = 2) or "not spin > polarized" (nspin = 1). > Putting nspin=1 would mean to neglect spin polarization effects at all. > This is a good approximation in a closed shell system, where all spin > up and spin down levels are the same and there are no unpaired spins. > > Regards, > Davide > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ************************************************************************ Dr. Subhradip Ghosh Assistant Professor Department of Physics Indian Institute of Technology Guwahati,Assam-781039 India E-mail:subhra at iitg.ernet.in Phone: +91 361 2582717(O) +91 361 2584717(R) Fax: +91 361 2582749 (Physics) +91 361 2690762 (General) ************************************************************************ ----------------------------------------------------------------------------------- This email was sent from IIT Guwahati Webmail. If you are not the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated. http://www.iitg.ernet.in
