My Community

Dear VASP team,

I have a question about SOC calculation,
I want to optimize a structure of material with SOC mode and I have set
parameters in INCAR file as follow:
ISMEAR=0
SIGMA=0.05
RWIGS=1.217
ISIF=3
PREC=Accurate
ISPIN=2
ISTART=0
ICHAG=11
MAGMOM=2*1
LSORBIT=.TRUE.
LNONCOLLINEAR=.TRUE.
SAXIS=0 1 0
ISYM = 0
NSW=0
IBRION=-1
LWAVE=.FALSE.
LREAL=.FALSE.
EDIFF=1E-8
EDIFFG=-0.01
But when I submit this job, I received an error notification in OUTCAR file
that: "non collinear calculations require that VASP is compiled without the
flag -DNGXhalf and -DNGZhalf".
How can I fix this error?
Thank you in advance.

Best wishes,
Nhan.

Dear Nhan,

thank you for contacting us via the forum.

The error message you received is most likely due to the fact that you tried to run a non-collinear calculation using the vasp_std executable. However, for non-collinear calculation you have to use the "vasp_ncl" executable, which can be found along the vasp_std and vasp_gam binary in the VASP installation directory. Please double check that you did start the calculation / job with this executable. See also wiki/index.php/LNONCOLLINEAR for details.

Let me know if this solves your problem.

Best,
Alex H.

See here for the related discussion.

Regards,
Zhao

Thank you Zhao for linking this post. Indeed if you are using VASP 6.5.0 there would be a conflict in your input tags. However, I do believe you are using VASP 6.4.3 correct?

I use VASP 6.5.0 as I have pointed out in the linked example above. But as we all know, this is a same problem in nature, which is why I linked to the above example in this issue.

Regards,
Zhao