My Community

Dear all,

Who could kindly give me a favour? I want to include the relativistics effect in my calculation. Once I turn on the LSORBIT tag in INCAR file, the program will stop and give no any suggestion . I use the PAW potential and VASP4.6 (Gamma point version).

Thanks in advance!

Regards,
GC

If you include relativistic effects (LSORBIT), non-collinear magnetism is automatically
included as well (if you have not set LNONCOLLINEAR = .True. yourself).
The appropriate vasp-executable for non-collinear magnetic structures has to be generated without the -DNGXhalf,... -DwNGXhalf,... precompiler options.
---> you cannot use a Gamma-only version

your error message most probably looks like

ERROR: non collinear calculations require that VASP is compiled
without the flag -DNGXhalf and -DNGZhalf
.