Hi Jack, a simple way of getting a per atom value of the difference spin density is to look at the Mulliken population analysis in the (long) output (LongOutput .TRUE.). It gives orbital occupancies for spin up and spin down for each atom and also the value summed over all orbitals on that atom. I have been using these values to locate radical states in my systems.
Best regards, Ulrich. ----- Original Message ----- From: Andrey N. Sobolev [mailto:[email protected]] To: [email protected] Sent: Thu, 15 Mar 2012 07:04:18 +0100 Subject: Re: [SIESTA-L] Finding Magnetic Moments Using SIESTA > Hello Jack, > > Andrei Postnikov a while ago wrote a simple utility that allows to > integrate grid functions (as output by siesta) over muffin-tin spheres. > The utility is called grdint and it can be found at > http://www.home.uni-osnabrueck.de/apostnik/download.html. > > dDmax is the maximum difference between the output and the input over > elements of the density matrix in a SCF cycle; it is the parameter that > controls selfconsistency and it is controlled by DM.tolerance. > > Best regards, > Andrey. > > > В Wed, 14 Mar 2012 20:41:27 +0000 > Jack Medley <[email protected]> пишет: > > > Hello, > > I have recently begun working with SIESTA to study the Iron Pncitide > > LaOFeAs. I have successfully obtained a few converged SCF runs and > > have used DenChar to plot magnetisation (the difference between up > > and down spins in LSDA) through various planes in the unit cell. > > However, rather than the values on these planes I am interested in > > the integrated moment around certain atoms within my unit cell so > > that I may compare my results with experimental values (c.f. > > http://arxiv.org/pdf/1001.0536.pdf). Does anybody know of a way of > > obtaining such integrated values? Thank You > > Jack > > > > P.s. If anyone knows what dDmax means in the SCF iterations I have > > been searching but still cant work it out! > > > > > -- > Researcher, > General and theoretical physics dept., South Ural State University > 454080, Pr. Lenina, 76, Chelyabinsk, Russia > Tel: +7 351 265-47-13 > [email protected] > --- Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Straße 1 D-40237 Düsseldorf Handelsregister B 2533 Amtsgericht Düsseldorf Geschäftsführung Prof. Dr. Jörg Neugebauer Prof. Dr. Dierk Raabe Prof. Dr. Martin Stratmann Dr. Kai de Weldige Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 -------------------------------------------------
