[Wien] H-F forces and total forces

Mayank Gupta mayankaditya at gmail.com
Thu Apr 28 08:20:01 CEST 2016


Dear All,

I am new to wien2k. I was trying to relax a rhombohedral compound CuCN.
While relaxation i was motoring the forces using grep command  :FHF and
:FOR. I found that the  total forces and Hellman forces are very different
total forces ~-3.78 mRy/au however HF forces is ~378. mRy/au.


Please let me know wehere is the problem.




-- 




*--with regard'sM. K.  GuptaMUMBAI, INDIA*
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