Ge bandgap calculations in CP2K using PBE0

Matt W mattwa... at
Thu Jan 25 15:40:08 UTC 2018

It should work. But you should carefully check that changing from 
purification to no purification does not much effect your results (total 
energies will change, but energy difference etc should be only very 
slightly effected).


On Thursday, January 25, 2018 at 3:28:30 PM UTC, anurag vohra wrote:
> Hi,
> Is there any reference available where bandgap of Ge is calculated using 
> PBE0 functional in CP2K?
> I am aware of this link:
> However, this code doesn't allows to use OT together with added MOS. Also 
> Purification method (*MO_DIAG*) in ADMM only works together with OT.  
> 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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