[Wien] STM simulation in wien2k

[Peter Blaha]

The next version will include a modified lapw5 by L.Marks, such that also
constant current simulations are possible.

Am 27.06.2014 19:13, schrieb Gavin Abo:
> Maybe "Appendix A. STM Image Simulations: Theory & Implementation" in the dissertation by one of Prof. Marks students at the following link is of interest to you:
>
> http://www.numis.northwestern.edu/thesis/ThesisAndresHD.pdf
>
> However, I don't know if the lapw2STM code is available to the public.
>
> On 6/27/2014 3:35 AM, Gang Li wrote:
>> Dear wien2k users and administrators
>>
>> I am interested to know the detailed procedure of simulating STM images in wien2k. I did some research on google, and learned that the key quantity to be calculated is
>> the partial charge density in a given energy range. This range is defined by the bias voltage of the simulated STM measurement.  The command to be issued is “x lapw2
>> -emin V_bias”.
>>
>> The above is all I know for the moment. Can anyone give me a detailed description of “how to” step by step.  In addition to the calculation, I would also like to know how
>> to plot the STM image in both experimental modes, i.e. constant current and constant height modes.
>>
>> Thanks in advance
>> Gang Li
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------