[Wien] ISOLATED ATOM CALCULATION

[Stefaan Cottenier]

> could you advise detaled skeme for calculations of electronic states in
> single atom? for example atom C

See the general guidelines at http://www.wien2k.at/reg_user/faq/cohesive.html

About the error which you quote below: not important. nn gets confused  
when atoms are more than 20 au away from each other. As this is just  
informative output and doesn't do anything to the calculation itself,  
you can ignore it.

Stefaan

>
> when I start nn after  P struct a=b=c=50 Borr I have
>
> ERROR !!!!!!!!!!!!!!!
> RMT(  1)=2.50000 AND RMT(  0)=0.00000
> SUMS TO 2.50000 GT NNN-DIST= 0.00000
> NN ENDS
> 0.000u 0.005s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>
> what does mean this error?
>
> Regards,
> Konstantin



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

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e-mail: stefaan.cottenier at fys.kuleuven.be


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