[Wien] STM images

[Fred Nastos]

Corsin, this has been discussed before in the mailing lists.  Please
search under "plotting conduction band states" or something similar.

One way to get this is to change your .in2 file, increasing the number of
electrons (NE).  Add one.  Increasing your EMIN as you did is correct.



On May 9, 2005 12:44 pm, Corsin Battaglia wrote:
> Dear Wien users
>
> For the calculation of STM images, the joint use of lapw2 and lapw5 has
> been previously suggested on the mailing list
> (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-September/000693.htm
>l). Although I obtained density plots for the occupied states, I am unable
> to get density plots for the empty states. When I changed naively the emin
> variable in the case.in2 file to a value above the Fermi level, the
> resulting case.clmval and later case.rho files contain only zeros. Does
> anybody know how to create empty state charge density plots (as for e.g. in
> PRB 68, 085404)
>
> Thanks in advance
>
> Corsin Battaglia