Hi,

:FHF is only a component of the total forces :FOR and there can
be huge cancellation between the different components. :FOR is
given by the sum of :FHF, :FVA, :FSU and :FCO

F. Tran

On Thursday 2016-04-28 08:20, Mayank Gupta wrote:

Date: Thu, 28 Apr 2016 08:20:01
From: Mayank Gupta <mayankadi...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] H-F forces and total forces


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's

M. K.  Gupta

MUMBAI, INDIA

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to