Non-collinear magnetism Problem

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valsa_mc
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Non-collinear magnetism Problem

#1 Post by valsa_mc » Tue Mar 02, 2010 10:49 am

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.
Last edited by valsa_mc on Tue Mar 02, 2010 10:49 am, edited 1 time in total.
M. C. Valsakumar
Head, Materials Physics Division
IGCAR
Kalpakkam
India

valsa_mc
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Posts: 2
Joined: Thu Mar 09, 2006 6:09 am
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Non-collinear magnetism Problem

#2 Post by valsa_mc » Wed Mar 03, 2010 5:28 am

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
Last edited by valsa_mc on Wed Mar 03, 2010 5:28 am, edited 1 time in total.
M. C. Valsakumar
Head, Materials Physics Division
IGCAR
Kalpakkam
India

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Non-collinear magnetism Problem

#3 Post by admin » Thu Mar 04, 2010 4:58 pm

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
Last edited by admin on Thu Mar 04, 2010 4:58 pm, edited 1 time in total.

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