[Wien] structeditor

[Peter Blaha]

> (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.

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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