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[Katalin Gaal-Nagy <katalin.gaal-nagy@physik.uni-regensburg.de>]

Hi Matthieu,

thanks for your answer!

I am always having fun playing with ABINIT :-)

All the best,
Katalin


> Hi Katalin,
>
> the second tol parameter must be on wf but it is meaningless: you take the GS 
> wf from the first run and simply change the occupations. You should be using 
> nstep=1 which means no scf convergence. The tol has to be there for the stm 
> run, and there are some constraints on its value, but it has no impact as 
> nstep 1 will stop the calculation. When you make the STM image, the normal wf 
> are used, but only those in your bias window (Ef to bias) will be populated.
>
> Have fun!
>
> Matthieu
>
>
> ================================================================
> Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
> Dept. of Physics, University of York,     tel: +44 1904 43 22 08
> Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14