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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