Re: [Wien] File for vacuum size

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

Re: [Wien] File for vacuum size

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

Re: [Wien] File for vacuum size

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,

[Wien] File for vacuum size

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