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
<[email protected] <mailto:[email protected]>> 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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