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....@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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