[CP2K-user] [CP2K:19877] Re: [cp2k:55699] إجهاض الحمل في السعودية
Lois B.griffin
bgriffinlois at gmail.com
Sat Feb 3 02:00:13 UTC 2024
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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