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 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.

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.

1. Duplicate the existing calculation. In your main Wien2k directory, run

   cp -R old_case new_case

2. Go to the new case folder.

   cd new_case

3. Batch rename old_case.* files

   rename -v 's/old_case/new_case/' old_case*

4. Log in to the w2web interface and create a session called new_case in the new_case directory you previously created.