Dear Prof. Peter and Users,
Still on STM, I have a question regarding case.in3d, please what is the unit of
the start and end value in the case.in3d file? For example, I have a test case
with a vacuum of about 13 Angstrom. What should be my start value (value above
the surface atom) and end value (value around middle of vacuum)? Also in the UG
page 172, section 18.5 it's mentioned that "Optionally one can simulate a
constant current STM image, where a height profile (above a surface slab)
corresponding to a specific electron density value can be extracted from the
case.xsf-file and written into case stm.xsf-file." extraction of the electron
density is it automatic it should be done manually, and which file case.xsf or
case_stm.xsf should be use the plotting?
Thanks a lot for your time.
With kind regards.
Lawal
On Friday, December 7, 2018, 3:20:56 PM GMT+8, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
STM simulations make only sense for a surface. You cannot make STM for a
bulk ???
3ddens does not include tip vibrations, but is very fast and
conveniently lets you choose the best hight above the surface to
reproduce experimental images.
Be careful with the STM mode of lapw5 in cases with angles differing
from 90 degrees !
STM simulations are always a bit of an art, because the quality of the
experimental STM images changes a lot with group / time / ....
Am 07.12.2018 um 03:32 schrieb Lawal Mohammed:
> Dear Developers and Users,
>
> I need some advice on using the 3ddens program. My interest is to
> simulate STM image of a 3D system to compare with our experimental results.
> My questions are:
>
> Whether it's possible for 3D system.
> What determine the size of the grid points?
> Do I have to edit any file in my case directory before x 3ddens -XX?
>
> I want to test run using TiC, what are the general tips? Any hint is
> highly appreciated.
>
> Thanks a lot for your time.
>
> With kind regards.
>
> */Lawal
> /*
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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