Dear All,
This is my first post in the forum. I wish to carry out AFM calculations with spin orbit coupling. For a normal spin polarized calculation, my INCAR file looks like
PREC = NORMAL
IALGO = 38
ENCUT = 500
IBRION = 2
NBANDS = 500
NSW = 100
ISIF = 3
ALGO = 38
LMAXMIX= 6
NELMAX = 100
NELMIN = 2
EDIFF = 1.0E-06
EDIFFG = -0.02
VOSKOWN= 1
NBLOCK = 1
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE
LCHARG = .FALSE
ISMEAR = 1
SIGMA = 0.2
LREAL = AUTO
NPAR = 4
MAGMOM = 5 5 5 5 28*0
Now, if I add spin orbit coupling, I add further in the INCAR file
LSORBIT=.TRUE
I do the calculations again. Now I wish to have an AFM calculation, I modify the tag
MAGMOM = 5 -5 -5 5 28*0
Now, my question is if the tags
LSORBIT=.TRUE
MAGMOM = 5 -5 -5 5 28*0
are correct for AFM+spin-orbit. I have not seen any thread discussing about AFM calculation with spin orbit coupling for heavier elements.
Is the approach correct
Please suggest
AFM with spin orbit coupling
Moderators: Global Moderator, Moderator
-
suddha
- Newbie
- Posts: 10
- Joined: Mon Apr 15, 2013 3:43 pm
AFM with spin orbit coupling
Last edited by suddha on Tue Apr 16, 2013 5:54 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: AFM with spin orbit coupling
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP