[Wien] FOR is not printed at the end of each iteration in SCF file

[Laurence Marks]

No problem. MSR1a produces slightly less output that MSR1.

N.B., :FGL has more decimal points than :FOR, and this is needed.


On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

>
> Dear Wien2k users,
>
>                   I am running force optimization of a spinel compound
> using MSR1a scheme. However, after each iteration we are only able to find
> FGL component of force & not the force component in local coordinate system
> (FOR). I have checked the SCF file & only FGL is written at the end of each
> iteration while "FOR" is not written. what could be the problem?
>
>  Thanks in advance,
>
>  with regards,
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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