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bandstructure:start [2011/04/28 08:47] – janetbandstructure:start [2020/03/06 09:04] (current) – external edit 127.0.0.1
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 ====== Band Structure Computation ====== ====== 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.+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 <code>cp -R old_case new_case</code>
 +  - Go to the new case folder. <code>cd new_case</code>
 +  - Batch rename old_case.* files <code>rename -v 's/old_case/new_case/' old_case*</code>
 +  - Log in to the w2web interface and create a session called new_case in the new_case directory you previously created.  

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