[Pw_forum] simulated STM image

[Madhura Marathe]

 Dear Paolo,

 Thanks for the reply, but what I really wanted to know is whether there
was some bug because of which that option was discontinued or just
because it became incompatible with modifications in other part of the
code?  In the second case, one can just modify its format. However,
because it is not for the 'constant-density' mode I guess I won't modify
it.

 Now to get 'constant-density' mode - finding the constant-height STM
images at various heights (range relevant for the system under study) and
then using 'grep' or something to get required quantity - should work. Is
that reasonable process? Or there are some problems with that which I can
not see?

 Thanks once again.
 Madhura.


>
> 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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835