[Wien] forces warning

[Laurence Marks]

No, this does not matter.

On Sun, Oct 8, 2017 at 4:24 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
>
> Dear List,
>
> [Wien2k 17.1]
>
> I used a well-optimised complex structure for  -SO case. I know very well
> that forces are not implemented with -SO.
>
> I used: run_lapw -so -p -ec 0.0001 -cc 0.0001  -i 300 -NI
>
> and getting a warning:
> :WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:
> 0.4197 mRy/bohr
>
>
> I shall mention that in PBE optimised structure forces were less then 0.0
> mRy/bohr
>
>
> Should I care for this warning?
>
> next is I have to apply mBJ on this -SO calculations.
>
>
>
> Kind regards
> Bhamu
>
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
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