[Wien] question

[Hajar Nejati]

thank you Stefaan.
How much should be the amount of force for optimized structure? in my example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure. what is the acceptable amount of force for the relaxed structure? Is it 5 miliRydberg/bohr?
 

________________________________
 From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, January 15, 2013 5:20 AM
Subject: Re: [Wien] question
  


The same vector (force) with length 44.278 (in your example) has 
different coordinates, depending on the axes system you use to express 
these coordinates.

For :FOR, the first number is the length of the vector, the following 
three numbers are the coordinates. For FCA and FGL, only the coordinates 
are given.

Check that sqrt( 31.3^2 + 31.3^ + 0^2) = 44.28.

Stefaan



On 15/01/2013 14:09, Hajar Nejati wrote:
> Hi, WIEN2K developers and users
> what is the different between FOR (total force), FCA(total force with
> respect to global cartesian coordinate) and FGL(total force with respect
> to global coordinate system ) in the scf-file?
>   why the amount of partial FOR, FCA and FGL in case.scf  for one
> compound are not equal??
>
> the end of case.scf is:
>
> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2
> :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces
> :FOR002: 2.ATOM44.278 0.000 0.000 -44.278 partial forces
>
> TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
> :FCA001: 1.ATOM    0.000    0.000   0.000     partial forces
> :FCA002: 2.ATOM -31.309 -31.309  0.000   partial forces
>
> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
> :FGL001: 1.ATOM   0.000000000 0.000000000 0.000000000 partial forces
> :FGL002: 2.ATOM  -31.309274057   -31.309274057 0.000000000 partial forces
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130118/b4d1cdc2/attachment.htm>