[Wien] Space group change during running x sgroup

[Peeyush Kumar Kamlesh]

Before that when I run the command x nn, it shows following error:

WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

I have tried by putting different values for nn, but it is not changing.

What will be its solution?


On Fri, Jul 24, 2020 at 1:33 AM Peeyush Kumar Kamlesh <
peeyush.physik.rku at gmail.com> wrote:

> Dear Wien2k users,
> Greetings!
> I am working on XYZ half-Heusler compounds with space group no.-216. When
> I do initialization of a struct  file of a supercell. then output of x
> sgroup shows some warning:
>
> warning: !!! Number of inequivalent atoms has changed. !!! Old value= 34
> New value= 40 warning: !!! Bravais lattice has changed.
> sgroup found: 35 (C m m 2) Note that shift vectors for this space group
> are defined.
> Bravais lattice: Orthorhombic C-base centred.
> Kindly help me to solve the problem.
>
> Thank you!
>
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