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Dear Admin and Vasp Users,

I am doing a non-collinear calculation for 26 atom Fe/Pt system. My INCAR is as follows:
NWRITE = 2;
ISTART = 0;
ALGO=Fast
Electronic Relaxation:
EDIFF=0.1E-07
RWIGS=2.46 2.75
NELM=200

ICHARG=11
ISYM=0

ADDGRID=.TRUE.
LNONCOLLINEAR=.TRUE.
GGA_COMPAT=.FALSE.
LMAXPAW=0
LMAXMIX=4
LSORBIT=.TRUE.
SAXIS= 0 0 1

NBANDS=278
NPAR=1
LORBIT=1
DOS related values:
ISMEAR=0
SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
ISPIN = 2
VOSKOWN = 1
MAGMOM= 0 1 3 0 1 3 1 1 3 0 1 3 0 1 3 0 1 3 1 1 3 0 -1 -3 0 -1 -3 -1 -1 -3 0 -1 -3 0 -1 -3 0 -1 -3 -1 -1 -3 0 0 0 0 0 0.5 1 0 0 0.5 0 1 0 1 0 0.2 1 0 0 0 0.2 0 0 1 0 0 0.2 1 0 0 0.5 0 1 0 0 0.2
AMIX=0.2
MBIX=0.00001
AMIX_MAG=0.8
BMIX_MAG=0.0001


I get information for Orbital magnetic moment without LORBIT=1 tag but I don't get full informations regarding subbands in DOSCAR and PROCAR.
If I use LORBIT=1 then PROCAR and DOSCAR gives full information but on the other hand the OUTCAR prints all values of Orbital magnetic moment to zero.

My PROCAR prints 4 sets of values for each band. how do they explain the bands?
My EIGENVAL file doesn't give information like the collinear calculation gives for spin-up and spin-down.


Please explain.

To be more specific, (1) do the four sets of values correspond to band-resolved contribution from each of the atoms to the charge density, spin contribution to m_x, m_y and m_z? (2) Do each of the band in the noncollinear calculation correspond to a specific spin polarization, and if so, what is that direction?
valsakumar

i(1) yes, the PROCAR file shows the projected (to each atom) decomposition of each single KS state,
(2) unless defined explicitely (by SAXIS different from 0 0 1) , the z direction is the z direction in 3D space; there are no 'local' coordinates in vasp.
(3) please note that the orbital moments are only written in OUTCAR if LORBMOM = .true. is set in INCAR