Band Structure and PDOS Calculation

Ruel Cedeno ruel.c... at gmail.com
Mon Jan 23 08:29:41 CET 2017


Hello! I'm working with metal-organic framework (MOF). I need to calculate 
the band structure and PDOS (projected density of states with respect to 
energy for each orbital)
under periodic boundary conditions.

Is it possible to do this in CP2K. Does anyone  have sample input file for 
this calculation?

It's my first time to use CP2K.  Any help will be greatly appreciated.
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