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HOMO_LUMO keywords for periodic systems
Date: 2022/03/22 19:48
Name: Lina Bechohra

Dear All,

For the molecular orbitals visualization, I’m using those keywords for Nanotube+molecule:
#
# MO output
#

MO.fileout on # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>

Can anyone tell me please how to choose the MO.kpoint ?

Knowing that the Band.kpath for my system nanotube+molecule is:
<Band.kpath
11 0.0 0.0 0.0 0.0 0.0 0.5 G Z
Band.kpath>

Thank you so much.
Best Regards.
Lina.

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Re: HOMO_LUMO keywords for periodic systems ( No.1 )
Date: 2022/06/16 12:44
Name: T. Ozaki

Hi,

I wonder that at least, Gamma and X-points should be checked.

Regards,

TO
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