[Wien] Space group change during running x sgroup

Peeyush Kumar Kamlesh peeyush.physik.rku at gmail.com
Thu Jul 23 22:03:23 CEST 2020


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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