Not getting a spin polarised DOS in spin orbit coupling calculation

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scanmat_centre
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Not getting a spin polarised DOS in spin orbit coupling calculation

#1 Post by scanmat_centre » Tue Feb 02, 2021 4:17 am

I am calculated DOS for my material using spin-orbit coupling calculation. But I am only getting spin up part. No getting spin down part. Only 3 lines I am getting from DOSCAR file. I used P4vasp for getting data. In that also I am getting spin up alone. I attaching my INCAR and DOSCAR file with this.

INCAR
ISTART = 1 !0 Start job: 1 restart constant energy cut-off 2 restart constant basis set
ISMEAR = 1
#NSW = 0 ! simple scf test calculation
#ISIF = 4 ! 2-atom and 5-shape relax, keep vol const
IBRION = -1
LREAL= Auto
LWAVE = True
LCHARGE = True

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 1.40 0.00
LDAUJ = 0.00 0.00
LDAUPRINT = 2
LMAXMIX = 4

LSORBIT = True
SAXIS = 0 0 1
LORBMOM = True
ISPIN = 2
MAGMOM = 0 0 5 0 0 5 6*0
VOSKOWN = 1
ENCUT = 650
LMAXMIX = 4

AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

LORBIT = 11
POTIM = 0.408 ! reduce trial step to 10% (optimal=trial step x default POTIM)
EDIFF =1E-6 ! accuracy required 1E-7
NELMIN = 5
PREC = Accurate
EDIFFG = -0.05 ! accuracy for force 1 mRy/a.u.
SIGMA = 0.2

NEDOS = 2000

DOSCAR file
4 4 1 0
0.1783750E+02 0.3773952E-09 0.3773952E-09 0.5784563E-09 0.4080000E-15
1.000000000000000E-004
CAR
unknown system
16.24571771 -9.50026252 2000 5.38663671 1.00000000
-9.500 0.0000E+00 0.0000E+00
-9.487 0.0000E+00 0.0000E+00
-9.475 0.0000E+00 0.0000E+00
-9.462 0.0000E+00 0.0000E+00
-9.449 0.0000E+00 0.0000E+00
-9.436 0.0000E+00 0.0000E+00
-9.423 0.0000E+00 0.0000E+00
-9.410 0.0000E+00 0.0000E+00
-9.397 0.0000E+00 0.0000E+00
-9.384 0.0000E+00 0.0000E+00
-9.371 0.0000E+00 0.0000E+00
-9.359 0.0000E+00 0.0000E+00
-9.346 0.0000E+00 0.0000E+00
-9.333 0.0000E+00 0.0000E+00
-9.320 0.0000E+00 0.0000E+00
-9.307 0.0000E+00 0.0000E+00
-9.294 0.0000E+00 0.0000E+00
-9.281 0.0000E+00 0.0000E+00
-9.268 0.0000E+00 0.0000E+00
-9.256 0.0000E+00 0.0000E+00
-9.243 0.0000E+00 0.0000E+00
-9.230 0.0000E+00 0.0000E+00
-9.217 0.0000E+00 0.0000E+00
-9.204 0.0000E+00 0.0000E+00
-9.191 0.0000E+00 0.0000E+00
-9.178 0.0000E+00 0.0000E+00
-9.165 0.0000E+00 0.0000E+00
-9.153 0.0000E+00 0.0000E+00
only 3 lines I am getting. I used P4vasp for getting data. In that also I am getting spin up alone.

henrique_miranda
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Re: Not getting a spin polarised DOS in spin orbit coupling calculation

#2 Post by henrique_miranda » Fri Feb 05, 2021 11:31 am

You can find the answer to your question here:
https://www.vasp.at/wiki/index.php/DOSCAR

In particular:
For non-collinear calculations, information on the individual spinor components is available only for the site projected density of states
Documentation about how to plot the projected density of states using p4vasp is available here:
http://www.p4vasp.at/#/doc/dosbands

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