[Wien] to change an atom in the unit cell

[Elias Assmann]

On 09/18/2013 02:14 PM, AJAY SINGH VERMA wrote:
> thank u for the reply, sir i had asked 1 more question to replace one of
> the Cu atom to Ga
>
> As u can see that in .struct file we have only one Cu atom left and if i
> change this, whole of the unit cell will contain no Cu atom.

Ok, I misread what your problem was, sorry.

In this case you need to

(1) create a supercell (e.g. in ‘octave’ with the ‘structeditor’ suit of 
functions, or using the ‘supercell’ program, both of which come with Wien)

(2) split the equivalent positions in a suitable way (i.e., reduce 
MULT); you can do this with an editor like you did, or with 
‘structeditor’ or maybe also with StructGen under ‘w2web’

(3) remove Cu's as desired

(4) replace Cu->Ga as desired (if you do this in an editor, you have to 
make sure that you change the name, Z, and R0 consistently)

(5) run ‘nn’, ‘symmetry’, and ‘sgroup’ to get the “real” multiplicities.

More information about all of these steps should be available in the 
list archives, as well as the documentation.


	Elias