[Pw_forum] simulated STM image

[Paolo Giannozzi]

On Dec 10, 2009, at 14:34 , Madhura Marathe wrote:

>  1) The option of 'stm_wfc_matching' is not working [...] why
> was that disabled?

because it wasn't working any longer

>  And if necessary, can I use the wave-functions and charge density  
> files
> from the latest version for the older version post-processing  
> tools, to
> get this option working?

no. As far as I know, it has never been working in any public version  
of QE.
It may have worked in some old version lost (forever) in cyberspace.

> 2) [...] wave-function matching option has some z and dz parameters
> which probably were used to get the image corresponding to the  
> latter mode.
> Is that correct guess?

I don't think so. The idea of wavefunction matching is to fit the  
exponential
tail of the wavefunction to an analytical function, thus reducing the  
noise

> 3) I have seen some papers which give simulated STM images  
> calculated at
> "constant-current" mode using QE (e.g. - Valentin, JCP 2007). So does
> there exist some post-processing tool to calculate that?

not that I know

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222