(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 IDs 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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