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Hi

I am performing various calculations, with spin, on small clusters. I need to get the magnetization on each ion. I have managed to do this by including RWIGS in the INCAR file.

Indeed a successful INCAR file is:

SYSTEM = Fe dimer (Collinear)
ISMEAR = 0
SIGMA = 0.05
ICHARG = 2
MAGMOM = 4 -4
ENCUT = 350
ENAUG = 1000
NGX = 120
NGY = 120
NGZ = 120
NELM = 200
NELMIN = 4
NBANDS = 40
EDIFF = 1.0e-5
EDIFFG = 1.0e-4
ISPIN = 2
IBRION = 1
NSW = 100
RWIGS = 1.2

The strange thing is, when I use a precisely analogous INCAR file on a trimer (see below), the magnetization on each ion is ***no longer printed to the OUTCAR file***.

Here is the INCAR file that no longer gives the magnetization on each ion:

SYSTEM = Fe trimer (Collinear)
ISMEAR = 0
SIGMA = 0.05
ICHARG = 2
MAGMOM = 4.0 0.2 -4.0
ENCUT = 350
ENAUG = 1000
NGX = 120
NGY = 120
NGZ = 120
NELM = 200
NELMIN = 4
NBANDS = 100
EDIFF = 1.0e-5
EDIFFG = 1.0e-4
ISPIN = 2
IBRION = 1
NSW = 100
RWIGS = 1.2

Can anyone see why?

Thanks

Ben

the local magnetic moments are written in OUTCAR if you set LORBIT:
PAW method: LORBIT >= 10
otherwise: LORBIT 1 or 2 ;
RWIGS = (Wigner-Seitz radii for all atom types)

for more detailled information, please have a look to the online manual,
http://cms.mpi.univie.ac.at/vasp/vasp/node125.html