[Wien] File for vacuum size

[Lawal Mohammed]

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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