[Wien] Problem creating struct files from VASP contcar files

B. Yanchitsky yan at im.imag.kiev.ua
Tue Jan 13 18:46:12 CET 2004

Gus Hart wrote:
> Wow, Bogdan. If what you say is true then we can use WIEN2K after all.
> We'll give it a try right away.

The main purpose of sgroup is to deal with problems like above.
You might specify any lattice vectors which do not reflect
actual symmetry and the unit cell multipled
as many times as one has a need, sgroup should find the proper (highest) symmetry and minimal possible unit cell. For example,
fcc lattice might be described
on the primitive vectors (0,1/2,1/2) (1/2,0,1/2) (1/2,1/2,0) with 
P flag and sgroup should find unit cell on
conventional cubic lattice vectors (1,0,0) (0,1,0) (0,0,1) with F flag.
To find the highest symmetry it's necessary do not mark atomic names
by numerical labels, i.e. insted Al1,Al2,Ni3 use Al,Al,Ni, 
this's very clearly, sgroup believes that Al1 and Al2 can not be equivalent

Good luck,

More information about the Wien mailing list