[Wien] structeditor

[Lawal Mohammed]

Dear Profs. Peter and Robert,
Thank for your help.
My doubt is clear now, but when you said..... 
For FCC Cu, you have just ONE atom in the cell. I become comfused.
I thought fcc Cu has FOUR atoms per unit cell i.e. corner atoms 8*1/8=1, and face centre atoms 6*1/2=3. 
And: Why would you like to do this ?We want to study the effect of vacuum on dot of a small unit cell, the study doesn't involve large vacuum size.
 Kind regards
Lawal Mohammed 

     On Thursday, November 27, 2014 3:09 PM, Robert Laskowski <rolask at ihpc.a-star.edu.sg> wrote:
   

 > > (2) How can I use vacuum in three directions using the structeditor?

assuming you loaded your struct to variable s, you may do the following:

s.a=s.a*factor;
s.pos=s.pos/factor;
showstruct(s)
savestruct ....

where the factor a number bigger then 1, vacume layer should be (factor-1)*s.a(1:3) in all three directions

regards

Robert




On 27 November 2014 AM 7:58:18 Peter Blaha wrote:
> > (1) I am trying to make a replacement on interstitial sites of a given crystal system. But, it looks like the atomic ID in xcrysden doesn't represent the atomic index (ind)
> > in the readme.txt of the structeditor. If I am right then, is there any package that can be used for that purpose?
>
> Think about this problem: For FCC Cu, you have just ONE atom in the cell, but of course,
> xcrysden displays the full cell, i.e. 8+6 atoms. So there are "many" atoms, which would
> have the same ID, thus the concept if "ID"s is difficult to visualize, because then you
> would just see  "one single ball", which would not be helpful either.
>
> xcrysden allows to display the coordinates of the selected atom in "fractional coordinates"
> and by this you can identify the atom in the structure.
>
> > (2) How can I use vacuum in three directions using the structeditor?
>
> I don't know how to do this and would need to study the help  myself.
>
> Instead:  x supercell can easily do it.
>
> And: Why would you like to do this ? It will be soon very expensive ....
> Wien2k is NOT a "molecular code" and you should have good reasons to do this
> in exceptional cases.
>
>

--
==================================================
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493    Fax: +65. 64632536
=================================================

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