[Wien] How to perform scf cycles in a queueing system and with parallel execution

[Hofer, Werner]

Maybe someone has gone through the routine already and can help. We run Wien2k on an Intel cluster under a sun gridengine. Every job has to be submitted. 
 
How would we set up a script/environment for such a case? The main problem seems to be the self-consistency cycle, since everything else can be done via the web interface.
 
Thanks for your help, Mario
 
 
Mario Gattobigio
Surface Science Research Centre
University of Liverpool                                email:m.gattobigio at liverpool.ac.uk
Liverpool L69 3BX                              
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