Hirshfeld charge of MoS2 in cp2k

Gabriele gabri... at gmail.com
Mon Nov 20 15:55:52 CET 2017


Dear Yun,

You can try to compute the charges using self-consistent hirshfeld 
partitioning (use SELF_CONSISTENT T inside the section &HIRSHFELD..&END) 
and using SHAPE_FUNCTION DENSITY. It has been highlighted before that there 
is in general a dependence of the charges on the basis set on MoS2 (see 
https://groups.google.com/forum/#!topic/cp2k/gZgiyqZURs4)

For the DZVP-MOLOPT-SR basis, setting self consistent partitioning will 
give the right sign of the charges. We have also noticed that using this 
scheme there is not a significant dependence of the charges wrt to the size 
of the basis set. However, it is worth checking the dependence on the basis 
set size of the geometry and of other properties that may be relevant for 
your specific case.

For that, you may want to check the file BASIS_MOLOPT_UCL, which is an 
extended molopt basis set library.

https://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/data/BASIS_MOLOPT_UCL

Best
Gabriele


On Monday, November 20, 2017 at 2:26:15 PM UTC+1, any... at gmail.com wrote:
>
> Dear all,
>
> I run the cell_opt  for 4x4x1 MoS2 system and I want to analyze 
> the Hirshfeld charges, the result shows the Net charge of Mo and S are 
> -1.243 and 0.622, respectively.  But I thought the charge of Mo should be 
> positive while S should be negative.  
>
> Can anybody help me to see if there are any problems or I misunderstood 
> it?  Thank you very much in advance. 
>
> Kind regards,
> Yun
>
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