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]
