[Wien] File for vacuum size

[Gavin Abo]

I could be wrong, but as far as I know, there is currently no output 
file or program in WIEN2k to recover the vacuum thickness created by "x 
supercell" or the structeditor.

So, to get the vacuum thickness, you would have to look at the lattice 
parameters and atomic positions in case.struct, then calculate it by hand.

For example, if you look at the struct file at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10104/FeCoAl31.17.struct

The lattice parameters are:

a = 5.414068 bohr, b = 5.414068 bohr, c = 65.769000 bohr

The atomic position of atom 1 is:

X=0.00000000 Y=0.00000000 Z=0.00000000 => Z=1-0.00000000 = 1

The atomic position of atom 18 is:

18: X=0.00000000 Y=0.00000000 Z=0.50298923 => Z=0.502989

It looks like there is a vacuum between Z = 0.502989 and Z = 1. This 
seems to be a vacuum thickness of ~33 bohr [=(1-0.502989)*c = 
(1-0.502989)*65.769 bohr].

If you are able to measure the distance between two atoms creating the 
vacuum region using XCrySDen [ http://www.xcrysden.org/doc/measure.html 
] or VESTA [ 
http://aims.pratt.duke.edu/sites/aims.pratt.duke.edu/files/HandsOnVesta.pdf 
(slide 5) , http://jp-minerals.org/vesta/en/features.html ], then maybe 
could also get the vacuum thickness that way.

On 5/1/2018 7:56 AM, Lawal Mohammed wrote:
> Dear Developers and Users,
>
> I need your help on this. It is known that, one can use /x supercell/ 
> or /structeditor/ to create a surface or a cluster etc.
> Please, which file to look for information on the vacuum thickness of 
> the case.struct?
>
> Thanks a lot for your time.
>
> Best regards
>
> */Lawal
> /*
>

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