Hirshfeld charge of MoS2 in cp2k

anyu... at gmail.com anyu... at gmail.com
Mon Nov 20 14:26:14 CET 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171120/c5f48fbd/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CELL_OPT.inp
Type: chemical/x-gamess-input
Size: 2672 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171120/c5f48fbd/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 4x4x1_Mos2.output
Type: application/octet-stream
Size: 473237 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171120/c5f48fbd/attachment.obj>


More information about the CP2K-user mailing list