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
Why does the program stop?
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MDrizzle
Why does the program stop?
Last edited by MDrizzle on Tue Jun 21, 2005 10:39 am, edited 1 time in total.
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admin
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Why does the program stop?
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
.
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
.
Last edited by admin on Tue Jun 21, 2005 11:57 am, edited 1 time in total.