[Wien] How to set the value of EMIN in case.in2 when calculating the electron density plots?

[Z.J.]

Professor Cottenier,
    Thank you very much for your kind help.Would you give me any hint about
the following tow problems?
    1) Are there other means to determine the coordinates of the plane for
ploting the electron density except using the software XcrysDen?
     2)  When calculating the electron density plots after performing the
calculations of DOS or Bandstructure,errors will always come.The solution I
adopt to resolve that problem is to continue running the last cycle of
scf. But that way is very time-consuming.Are there other better means to
solve that problem? Thank you very much.
     Best regards.

Yours sincerely,

Z.J.



2006/2/21, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>:
>
>
> > In the case.scf,does the line "Energy to separate semicore and
> > valencestates:   0.10462"  of the last cycle also give me the EMIN?
>
> Probably it does. But I guess it depends on the the parameters eseper
> and eseper0 in case.in2. In most cases the defaults work fine, and your
> resulting separation energy will be correct. To be safe, always check
> whether this separation energy makes sense if you look at the DOS (from
> which you can determine better eseper and eseper0 as well, if needed).
>
> Stefaan
>
>
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--
School of Materials Science and Engineering,
Shanghai Jiao Tong University,
P.R.China
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