[Wien] Space group change during running x sgroup

 

Peeyush Kumar Kamlesh Thu, 23 Jul 2020 13:04:27 -0700

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! 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20313.html