STM images

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
simoneca

STM images

#1 Post by simoneca » Tue Sep 25, 2007 3:52 pm

Hi,

I am trying to produce a simulated STM image from a converged spin polarized charge density. I know that p4vasp has this kind of feature but needs the PARCHG file. Probably it is not the best way to have STM images but is still the only on I know...(any suggestions for a newcomer in this field?)
I have tried to produce it using a preconverged WAVECAR and

ALGO = Fast
NELMIN = 8
EDIFF = 1E-6
ENCUT = 500
PREC = Accurate
LREAL = Auto
ISMEAR = -5
SIGMA = 0.2
ISPIN = 2

LPARD = .TRUE.
LSEPB = .FALSE.
LSEPK = .FALSE.

NSW = 0

LWAVE = .TRUE.
LCHARG = .TRUE.
NEDOS = 301
EMIN = -25
EMAX = 10
RWIGS = 0.77 0.37
LELF = .TRUE.
LORBIT = 5

but I haven't PARCHG at the end. Have I done something wrong ? I have not found anything about in the guide....
Do you know what kind of method p4vasp uses for this? Maybe Bardeen method?

Thanks in advance.
Last edited by simoneca on Tue Sep 25, 2007 3:52 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

STM images

#2 Post by admin » Wed Sep 26, 2007 1:49 pm

please read the chapter 'Band decomposed charge density' in the online handbook: if you just set LPARD, ( and none of the other parameters, or the others to false), the output charge is written to CHGCAR.
In your case (STM), you should define the energy range which contributes to states that give the tunneling current. This range is
given by the applied bias voltage (please read the Tersoff- Hamann paper): In addition to LPARD, EINT should be defined.
Last edited by admin on Wed Sep 26, 2007 1:49 pm, edited 1 time in total.

Post Reply