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
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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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