SOC (canted)
Moderators: Global Moderator, Moderator
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- Newbie
- Posts: 2
- Joined: Wed Sep 09, 2015 2:41 pm
SOC (canted)
Dear all
Can anyone guide me how to run AFM+U+SOC (canted) scf calculation? Actually I am done with AFM+U+SOC but now I need to add canted SOC. The INCAR for previous calculation is
ISMEAR = 0
SIGMA = 0.02
ENCUT = 500
LREAL= .F.
EDIFF = 1E-6
NELM = 100
ISPIN = 2
MAGMOM = 0 0 3 0 0 -3 0 0 1*0 0 0 1*0 0 0 1*0 0 0 1*0 0 0 2*0 0 0 2*0 0 0 2*0 0 0 2*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0
LORBIT = 11
#DFT+U*******************
LDAU = .TRUE.
LDATYPE = 2
LDAUL = 2 -1 -1 -1 -1
LDAUU = 3 0 0 0
LDAUJ = 0 0 0 0
LMAXMIX = 4
#SOC***********
LSORBIT=.T.
LNONCOLLINER=.T.
SAXIS= 1 1 0
ISYM=0
GGA_COMPAT=.F.
#Geometry relaxation*********
NSW =0
ALGO = N
ISTART = 0
Can anyone guide me how to run AFM+U+SOC (canted) scf calculation? Actually I am done with AFM+U+SOC but now I need to add canted SOC. The INCAR for previous calculation is
ISMEAR = 0
SIGMA = 0.02
ENCUT = 500
LREAL= .F.
EDIFF = 1E-6
NELM = 100
ISPIN = 2
MAGMOM = 0 0 3 0 0 -3 0 0 1*0 0 0 1*0 0 0 1*0 0 0 1*0 0 0 2*0 0 0 2*0 0 0 2*0 0 0 2*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0 0 0 14*0
LORBIT = 11
#DFT+U*******************
LDAU = .TRUE.
LDATYPE = 2
LDAUL = 2 -1 -1 -1 -1
LDAUU = 3 0 0 0
LDAUJ = 0 0 0 0
LMAXMIX = 4
#SOC***********
LSORBIT=.T.
LNONCOLLINER=.T.
SAXIS= 1 1 0
ISYM=0
GGA_COMPAT=.F.
#Geometry relaxation*********
NSW =0
ALGO = N
ISTART = 0
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: SOC (canted)
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