[Wien] Rhombohedral unit cell

[Peter Blaha]

Hi,
You must not use a spacegroup, but R lattice. In addition, set the 
symmetry operations to "generate".
Then you can split the atoms.
And finally, you have to "label" the atoms (like Ni1, Ni2, Ni3,...), so 
that the symmetry programs of wien2k do not collaps the atoms together.


Am 27.06.2025 um 16:06 schrieb Lukasz Plucinski:
> Dear All,
> 
> I have been calculating one of the magnetic 2D materials, In bulk it is 
> rhombohedral, and the struct file has 3 non-eqivalent atoms, while the 
> total number of atoms is 10. Calculation runs without any issues.
> 
> I would like to make all atoms non-equivalent, while leaving everything 
> else the same.
> 
> I tried disconnecting the atoms in w2web interface. However, then 
> already x nn leads to errors.
> 
> Do you know how to properly split the atoms, while keeping the R structure?
> 
> Best,
> Lukasz
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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