[CP2K-user] [CP2K:19877] Re: [cp2k:55699] إجهاض الحمل في السعودية

[Lois B.griffin]

Dear  Steve,

The gap much depends on the functional used. If you used PBE, perhaps try 
to use the hybrid functional PBE0. It usually gives wider gaps.
BTW, as far as I know, Kohm-Sham eigenstates with the exception of the 
highest occupied one do not have any guaranteed physical meaning. (The 
highest occupied level should be equal to the minus of the ionisation 
energy in an ideal DFT, at least for molecules). So, to my knowledge, 
people try to use such functionals and parametrisations that give them 
Kohn-Sham gaps equal (approximately) to experimental optical band gaps. I 
my opinion, this is just a pragmatic approach, not an ab initio one.

Best regards
Lois

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