new VASP Manual?

Message

spchen · #1 Post by **spchen** » Thu Nov 13, 2008 3:04 pm

I can only find the March 1, 2007 version of the VASP Manual on the web.
It does not have a description on how to do the STM calculations.

How can I get an updated version describing the STM stuff?

#2 Post by **admin** » Mon Nov 17, 2008 10:51 am

there is no chapter about STM in the manual, still. VASP calculates STM images according to the Tersoff-Haman model.
Therefore, all that has to be done is to calculate decomposed charge densities for the E-range corresponding to the experimentally applied tip-sample bias voltage (please have a look at the LPARD tag, described in manual chapter Band decomposed chargedensity
In particular, please set:
LPARD=.True.
LSEPK=.False.
LSEPB=.False.
NBMOD=-3
EINT= (energy range in eV with respect to EF)
and plot the data obtained in the respective PARCHG file.
Please note that it may be necessary to increase the vacuum width in order to plot the iso-density surfaces corresponding to typical tip-sample distances

spchen · #3 Post by **spchen** » Mon Nov 17, 2008 11:18 pm

Then how to plot the PARCHG file?

#4 Post by **admin** » Wed Nov 19, 2008 4:08 pm

you can use any graphics tool like the data explorer which can charge density plot isosurfaces (gnuplot, data explorer).

Danny · #5 Post by **Danny** » Fri Jun 17, 2011 12:17 am

[quote="spchen"]Then how to plot the PARCHG file? [/quote]

You can use the HIVE-tool I wrote fro this purpose. (windows binary only atm)

Danny