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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