Hi all, There are some undescribed flags in the siesta manual that are used in the scat.fast.fdf of the tutorial: (http://dipc.ehu.es/frederiksen/tstutorial/index.php/Fast) TS.ReplicateA1Left 1 TS.ReplicateA2Left 1 TS.ReplicateA1Right 1 TS.ReplicateA2Right 1 What do they do? How can we use these options? or are they solely for the H2 system?
I have also read the discussion about the electrode lenght on http://www.mail-archive.com/[email protected]/msg04346.html but I don't understand what is this auxiliary supercell. In which file can I see it? For the criterion criterion 2*Rmax < Lz, how can I find the value Rmax of my system? Yours, -- Nguyen Huu Chuong Institut für Festkörpertheorie Westfälische Wilhelms-Universität Wilhelm-Klemm-Straße 10, 48149 Münster [email protected] Tel. +492518333589 http://www.uni-muenster.de/Physik.FT/
