Mulliken charge of atoms in mos2 monolayer is wrong

Matt W mattwa... at
Fri Jun 30 10:35:53 UTC 2017


just out of curiosity could you try using the new TZV basis sets (for Mo 
they are in BASIS_MOLOPT_UCL) and see how that looks?

Mulliken charges don't really mean anything much, so if band gap and 
geometry are correct then it just indicates the basis set on Mo is better 
than S.


On Thursday, June 29, 2017 at 5:52:34 PM UTC+1, Chanwoo Noh wrote:
> 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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