Are you a hokey player? I suppose not!
The problem with this is that the cell goes from CXY to P then in the cell the
number of atoms doubles.
What I did is to see the positions of the changes of the atoms with sgroup
1: X=0.50000000 Y=0.00000000 Z=0.63000000
2: X=0.00000000 Y=0.00000000 Z=0.63000000
3: X=0.50000000 Y=0.25000000 Z=0.38122315
3: X=0.50000000 Y=0.75000000 Z=0.38122315
4: X=0.50000000 Y=0.25000000 Z=0.87877685
4: X=0.50000000 Y=0.75000000 Z=0.87877685
5: X=0.75000000 Y=0.00000000 Z=0.35739347
5: X=0.25000000 Y=0.00000000 Z=0.35739347
16: X=0.50000000 Y=0.75000000 Z=0.73290499
17: X=0.25000000 Y=0.34304549 Z=0.35413297
17: X=0.75000000 Y=0.65695451 Z=0.35413297
17: X=0.75000000 Y=0.34304549 Z=0.35413297
17: X=0.25000000 Y=0.65695451 Z=0.35413297
18: X=0.75000000 Y=0.15695450 Z=0.90586703
1: X=0.63000000 Y=0.63000000 Z=0.50000000
2: X=0.63000000 Y=0.63000000 Z=0.00000000
3: X=0.63122315 Y=0.38122315 Z=0.00000000
4: X=0.63122315 Y=0.38122315 Z=0.50000000
5: X=0.12877685 Y=0.87877685 Z=0.00000000
6: X=0.12877685 Y=0.87877685 Z=0.50000000
7: X=0.35739347 Y=0.35739347 Z=0.25000000
7:X= 0.35739347 Y=0.35739347 Z=0.75000000
20: X=0.98290499 Y=0.73290499 Z=0.50000000
21: X=0.51108748 Y=0.35413297 Z=0.25000000
21:X= 0.51108748 Y=0.35413297 Z=0.75000000
22: X=0.69717846 Y=0.35413297 Z=0.25000000
22:X= 0.69717846 Y=0.35413297 Z=0.75000000
23: X=0.74891253 Y=0.90586703 Z=0.25000000
As you can see
then you can see how the atoms split, for example
atoms '3' split into '3' and '4'
atoms '17' split into '21' and '22'
one have to take into account that the original structure is
CXY and a,b are equivalent to a+.5,b+.5
The b+c=>a is the consequence of the 90 => 135 degrees
I would be easy to make a program to change 135 => 90
Thank for your comments
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana
Enviado: viernes, 14 de octubre de 2016 05:24:55 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Change of structure symmetry
I tried to play with your structure and I succeeded.
always one cell in x- y- and z- directions
zero shift in all directions
Enter your target lattice type:
(you must choose primitive lattice in order to break
the symmetries you do not want there).
Zero vacuum in all directions.
cp TiO2-sup_super.struct TiO2-sup.struct
Edit the TiO2-sup.struct file and find the two Cu atoms.
Rewrite the space after first Cu to 1.
Rewrite the space after second Cu to 2.
Or do these two things comfortably using w2web.
You must have them inequivalent.
By the way, are you sure that the vacuum you have for your slab is
sufficient? When I use slabs I try to have vacuum around 20 bohrs.
By checking TiO2-sup.outputsgroup you see that sgroup has chosen
monoclinic lattice but with all three angles equal to 90 degrees.
(Space group 56 6 Pm)
Then, I STRONGLY RECOMMEND TO ERASE ONE OF THE Cu ATOMS,
probably the one at the position 0 0 0.
It worked on my computer.
Wien mailing list
SEARCH the MAILING-LIST at: