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
How to calculate the relativistic magnetic moment?
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sharma
- Newbie
- Posts: 19
- Joined: Wed Jul 28, 2010 8:30 am
How to calculate the relativistic magnetic moment?
Last edited by sharma on Tue Jan 11, 2011 5:49 am, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: How to calculate the relativistic magnetic moment?
Hi,
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