Hirshfeld charge of MoS2 in cp2k

anyu... at gmail.com anyu... at gmail.com
Tue Nov 21 15:22:02 CET 2017


Dear Gabriele,

Thank you very much for the kind reply! I tried rerun the calculations with 
your suggestions(I used the self-consistent hirshfeld and shape function 
density, also the new TZVP basis for Mo ), now it gives the Net charge for 
Mo 0.319 and -0.160 for S. Is this means the basis set on Mo is stronger 
than S? I'll rerun several tests. Thank you again.

Best,
Yun
在 2017年11月20日星期一 UTC+1下午3:55:53,Gabriele写道:

> 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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