non-collinear
Posted: 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.
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.