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Error while running Noncollinear magnetism calculation in VASP.

Posted: Mon Nov 30, 2020 1:46 pm
by suresh_ravisankar
I am using VASP 5.4.4. While running the vasp_ncl code I am getting an error message like below.

"POSCAR found type information on POSCAR Mn As
POSCAR found: 2 types and 4 ions
Error reading item 'MAGMOM' from file INCAR
Error code was IERR=0 ... . Found N= 8 data."

I checked the older resolved forum question, some people mentioned we need to include the #define LONGCHAR comment in drdatab.F file in vasp lib. But this comment is already there in drdatab.F file. But still, I am getting the same error.

This is my INCAR file

ISTART = 0 !0 Start job: 1 restart constant energy cut-off 2 restart constant basis set
ISMEAR = 4
NSW = 100 ! simple scf test calculation
ISIF = 4 ! 2-atom and 5-shape relax, keep vol const
IBRION = 2
LREAL= Auto
LSORBIT = .TRUE.
ICHARG = 2

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 3.00 0.00
LDAUJ = 0.00 0.00
LDAUPRINT = 2
LMAXMIX = 4

ISPIN = 2
MAGMOM = 0 0 5 0 0 5 2*0
SAXIS = 5 5 5
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 = Normal
EDIFFG = -0.05 ! accuracy for force 1 mRy/a.u.
SIGMA = 0.2
~

And my POSCAR file

VASPAtoms:2Mn 2As}
3.72100000000000
0.8660253999999999 -0.5000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.5327599900000000
Mn As
2 2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.3333333300000021 0.6666666699999979 0.2500000000000000
0.6666666699999979 0.3333333300000021 0.7500000000000000

Why this is happening ?

Re: Error while running Noncollinear magnetism calculation in VASP.

Posted: Tue Dec 01, 2020 8:38 am
by martin.schlipf
The MAGMOM tag is incorrect. For 4 atoms, you need to specify 12 elements, if SOC is used. Try replacing the line with

MAGMOM = 0 0 5 0 0 5 6*0