Band Structure and PDOS Calculation
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
It's my first time to use CP2K. Any help will be greatly appreciated.
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