> 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! >
Dear Jack, I hope my posting from exactly today 5 years back http://www.mail-archive.com/[email protected]/msg01232.html may be helpful; the tool in question is still there: http://www.home.uni-osnabrueck.de/apostnik/Software/grdint.f Please note that it makes the most primitive summation over the grid points within a given sphere, and is more slow than ought to be. An example of its use (comparison to VASP) is in DOI:10.1103/PhysRevB.82.054418 Enjoy / fee free to modify Best regards Andrei Postnikov
