My Community

dear friends, i am trying to do a spin orbit calculation,
3 NPAR = 1
4 LPLANE = .TRUE.
5 LSCALU = .FALSE.
6 NSIM = 4
7
8 ISTART = 0
9 ICHARG = 2
10
11 EDIFF = 0.0001
12 # EDIFFG = -0.005
13 ENCUT = 450
14 # LORBIT = 11
15
16 IBRION = -1
17 NSW = 0
18 # POTIM = 1.2
19
20 PREC = medium
21 ISMEAR = -5
22 SIGMA = 0.05
23
24 #-------- For Spin Polarized Calculation --------
25 ISPIN = 2
26 VOSKOWN = 1
27 RWIGS = 1.17 1.06 1.06 0.848
28 #--------------------------------------------------
29 IALGO = 48
30 LDIAG = .TRUE.
31 NELM = 40
32 NELMIN = 4
33 NELMDL = -5
34 LREAL = A
35
36 IMIX = 4
37 AMIX = 0.2
38 BMIX = .0001
using this incar i am not getting my results OK...any suggestion?

to include SOC, please
1) add the following lines to INCAR
LNONCOLLINEAR=.True.
LSORBIT=.True.
SAXIS = # please give the spin quantization axis here, like 0 0 1 for the z-axis)
MAGMOM= # please give a triplet of numbers for each atom here, and please have a look at the manual (chapter non-collinear calculations and spin-orbit tag) on how the direction of the magnetic moments has to be defined with respect to the spin-quantization axis)
LORBMOM=.True.
ISYM= -1

2) don't forget that you may have to re-compile vasp without any of the precompiler (CPP) flags set: -DNGXhalf, -DNGZhalf, -DwNGXhalf, -DwNGZhalf , as necessary for non-collinear runs in general