====== Band Structure Computation ====== Basic band structure computation is accomplished with the Wien 2k code available on the Jansen server. The basics of using Wien 2k are on the [[http://www.physics.oregonstate.edu/~tate/COURSES/ph575/doku.php?id=wien|PH575 course wiki]]. Other band structure programs, VASP and FLAIR, are available for use after tutoring from Prof. Guenter Schneider and his group. Experimentalists should be able to compute a basic band structure of a simple material and be knowledgeable about the language used. ===== Duplicating WIEN2k Sessions ===== It is sometimes useful to duplicate a previous calculation (e.g. to vary parameters in DOS or optical calculations without having to repeat SCF). This can be done fairly easily with a few commands. You'll need to connect to the server using ssh. - Duplicate the existing calculation. In your main Wien2k directory, run cp -R old_case new_case - Go to the new case folder. cd new_case - Batch rename old_case.* files rename -v 's/old_case/new_case/' old_case* - Log in to the w2web interface and create a session called new_case in the new_case directory you previously created.