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How to calculate the relativistic magnetic moment?

Posted: Tue Jan 11, 2011 5:49 am
by sharma
Give the direction how to calculate the relativistic calculation. I read all the posted comments and manual but did not get it.
my POSCAR is
Pt3Ni
3.883200000000000
1.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 1.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 1.0000000000000
3 1
Direct

0.5000000000000 0.5000000000000 0.0000000000000
0.5000000000000 0.0000000000000 0.5000000000000
0.0000000000000 0.5000000000000 0.5000000000000
0.0000000000000 0.0000000000000 0.0000000000000

INCAR
SYSTEM = Pt3Ni
ISTART = 0
ICHARG = 11
LORBIT = 11
MAGMOM = 0 0 0 0 0 0 0 0 0 0 0 1
SAXIS = 0 0 1
NSW = 0
IBRION = 1
ISIF = 2
ISPIN = 2
LSORBIT = .True.
LMAXMIX = 4
XML_INCAR_V = 2*26
LNONCOLLINEAR = .True.

KPOINTS
K-Points
0
Monkhorst Pack
8 8 8
0 0 0


RESULTS is
Full k-point grid generated |
| Inversion symmetry is not applied |
| |
-----------------------------------------------------------------------------

WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
charge-density read from file: Pt3Ni
magnetization density read from file 1
entering main loop

Re: How to calculate the relativistic magnetic moment?

Posted: Wed Sep 11, 2024 2:33 pm
by support_vasp

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