Dear Tomas 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 Before 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 ============= After sgroup 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 a=>c b+c=>a c=>b 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 Pablo ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana <k...@seznam.cz> 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 Dear Pablo, I tried to play with your structure and I succeeded. First, run x supercell always one cell in x- y- and z- directions zero shift in all directions Enter your target lattice type: P (you must choose primitive lattice in order to break the symmetries you do not want there). Zero vacuum in all directions. Then 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. Then run x sgroup 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. HTH Tomas

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