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.
non-collinear
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non-collinear
Last edited by parnian on Wed Mar 20, 2013 2:40 pm, edited 1 time in total.
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non-collinear
Hey,
What is the exact error you are receiving? What version of VASP are you using?
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
Cray XE6
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non-collinear
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.
non-collinear
[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
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.