Hirshfeld charge of MoS2 in cp2k

anyu... at gmail.com anyu... at gmail.com
Mon Nov 20 13:26:14 UTC 2017


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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