[Wien] H-F forces and total forces

[tran at theochem.tuwien.ac.at]

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 <mayankaditya at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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
>
>