[Wien] Space group change during running x sgroup

[Peter Blaha]

The solution is to create a correct struct file.

Your struct file is NOT a half-Heusler structure with spacegroup 216.

Am 23.07.2020 um 22:23 schrieb 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 <mailto: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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