[Wien] File for vacuum size

[Gavin Abo]

I believe it is the nonequivalent (0,0,0) atomic position that is 
creating the equivalent position at (0,0,1).

You might also think about the (0,0,0) being (0,0,-0), such that +1 can 
be added to the -0 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12202.html 
].

In addition, there may be periodically an atom at (0,0,n) with n = ..., 
-2, -1, 0, 1, 2, ... because of the periodic boundary conditions [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Schwarz_introduction.pdf 
(slide 4)] that WIEN2k uses.

However, the simplest explanation may be that when I have a look at 
FeCoAl31.17.struct in XCrySDen, I see an atom at (0,0,1).

On 5/2/2018 11:47 PM, Lawal Mohammed wrote:
> Dear Gavin,
>
> Thank you so much for the explanation. The issue is resolved.
> Please why do you used z=1 for the atom 1 position, while in the 
> attached file it is z=0?
>
> Thank you once again
>
> Best regards
>
> */Lawal
> /*
>
>
>
> On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo 
> <gsabo at crimson.ua.edu> wrote:
>
>
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>
> 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 [Â 
> 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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