non-collinear

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parnian

non-collinear

#1 Post by parnian » Wed Mar 20, 2013 2:40 pm

Dear vasp users

I am doing non-collinear calculations. I have Cu, Cl ,N,C and H, respectively in my structure.
for some reason, I have to put RWIGS in my INCAR by hand and in this case I can not use
LORBIT = 11 instead I put LORBIT = 1.
but my problem by puting LORBIT = 1 is, in OUTCAR the magnetization for each atoms in each direction is not written any more.
can someone guide me what to do?
LORBIT=? can I use in order to read RWIGS from INCAR and have magnetization in each direction in OUTCAR as well?
my INCAR:

ISYM = -1
ICHARG = 1
LORBIT = 1
ISTART = 1
RWIGS = 2.37 1.800 1.400 1.630 0.700
SAXIS = 0 0 1
MAGMOM = 2 0 0 0 2 0 2 0 0 0 2 0 552*0
PREC = Accurate
EDIFF = 0.1E-05
ISMEAR = 0
LMAXMIX = 4
NBANDS = 740
NPAR = 2
GGA_COMPAT = .FALSE.
ENCUT = 400
LNONCOLLINEAR = .True.
LSORBIT = .True.
LORBMOM = .True.
Last edited by parnian on Wed Mar 20, 2013 2:40 pm, edited 1 time in total.

jlbettis
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Posts: 53
Joined: Thu Mar 11, 2010 1:13 am
Location: Raleigh, NC

non-collinear

#2 Post by jlbettis » Wed Mar 20, 2013 5:14 pm

Hey,
What is the exact error you are receiving? What version of VASP are you using?
Last edited by jlbettis on Wed Mar 20, 2013 5:14 pm, edited 1 time in total.
VASP 5.2.11
Cray XE6

jlrch
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Posts: 26
Joined: Tue Jun 14, 2005 5:18 pm

non-collinear

#3 Post by jlrch » Wed Mar 20, 2013 9:35 pm

Hello, if you are using PAW potentials remove the RWIGS tag from INCAR and set LORBIT=11 (as explained in http://cms.mpi.univie.ac.at/vasp/vasp/LORBIT.html). The (collinear or noncollinear) magnetic configuration of the system is printed by VASP each 5 electronic steps and at the end of the electronic optimization.
Last edited by jlrch on Wed Mar 20, 2013 9:35 pm, edited 1 time in total.

parnian

non-collinear

#4 Post by parnian » Fri Mar 22, 2013 11:03 am

[quote="jlbettis"]Hey,
What is the exact error you are receiving? What version of VASP are you using?[/quote]
There is no error. I want to have the magnetization in each direction in OUTCAR. in INCAR I have RWIGS = sth, then I have to put LORBIT = sth except 11 ( based on vasp manual in order to be read RWIGS from INCAR, that I put LORBIT=1).
my question is: LORBITI=? I can use in order to see magnetization in OUTCAR and read RWIGS from INCAR as well , or maybe any other solution.
The version of vasp that I am using for spin-orbit is: vasp.5.3.2.complex
Last edited by parnian on Fri Mar 22, 2013 11:03 am, edited 1 time in total.

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