Mulliken charge of atoms in mos2 monolayer is wrong
Chanwoo Noh
eric... at gmail.com
Thu Jun 29 16:52:34 UTC 2017
Dear all,
Recently, I started to study on MoS2 system and performed DFT calculation
of MoS2 monolayer using CP2K.
At first, geometry optimization calculation was performed.
The calculated MoS2 monolayer structure seems to be right, but the
calculated Mulliken charge of atoms are wrong.
As I know, Mo charge should be positive, and S charge should have negative
value.
However, in calculation result, their charges are opposite.
Since the optimized structure of the MoS2 layer is right, I do not think
that my calculation is completely wrong, but I wonder what causes the
atomic charge to be opposite.
In any case, how can I check my calculations?
Please give me some advice.
I would appreciate if you give me any comment.
I used PBE functional, DZVP-MOLOPT-SR basis, and cutoff as 500Ry.
I attach my input and output files.
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