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 additi
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
wrote:
This message
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, th
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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