Ge bandgap calculations in CP2K using PBE0

[anurag vohra]

Hi,

Is there any reference available where bandgap of Ge is calculated using 
PBE0 functional in CP2K?

I am aware of this link:

https://www.cp2k.org/_media/events:2015_user_meeting:cp2k-uk-2015-ling.pdf

However, this code doesn't allows to use OT together added MOS. Also 
Purification method (*MO_DIAG*) in ADMM only works together with OT.  

*&AUXILIARY_DENSITY_MATRIX_METHOD*
*METHOD BASIS_PROJECTION*
*ADMM_PURIFICATION_METHOD MO_DIAG*
*&END AUXILIARY_DENSITY_MATRIX_METHOD*

Is it ok to run these simulations without any purification method & OT? I 
am adding extra MOS over here. Standard diagonalization, broyden mixing and 
smearing is used for single point energy calculation.   

Regards,
Anurag 
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