> Hi all, > > I've learned that the single point energy calculation should be the > most appropriate method for any type of convergence testings (whether > that be k-point, cutoff, fine grid or cell size). I want to know if > there are keywords/flags within SIESTA for single point energy calculation? > I am using
MD.TypeOfRun CG MD.NumCGsteps 0 regards, Ulrich. --- 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 Dipl.-Kfm. Herbert Wilk Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 -------------------------------------------------
