关注：

1) 考虑自旋轨道过后，INCAR设置  

2) 考虑自旋敖过后的，dos、band绘制方法

3) 物理意义解释

——持续更新中

1.  INCAR for DOS:

SYSTEM = dos-nscf
PREC = Accurate
ENCUT = 550.0                    
ISTART = 1;ICHARG = 11
ISMEAR = -5
LORBIT = 10
NEDOS=3000

###spin-polarization
ISPIN=2

##Magnetism
LNONCOLLINEAR = .TRUE.
MAGMOM= 36*0 0 0 7 0 0 7 0 0 7 0 0 7
VOSKOWN=1

###Lsorbit
LSORBIT = .TRUE.

#LSDA-plus-U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1  3
LDAUU = 0.00 4.70
LDAUJ = 0.0   0.7
LDAUPRINT = 2
LMAXMIX = 6

#ICHARG=2
#ISYM=2    如不去掉ISYM=2，则绘图时不能体现自旋向上或向下

##from Gao
LORBIT=11
LASPH=.TRUE.

2.  INCAR for BAND:

SYSTEM = band-nscf
PREC = Accurate
EDIFF = 1e-5
ENCUT = 550
IBRION= 2
ISTART = 1;ICHARG = 11
ISMEAR= 0; SIGMA =0.05
#ISMEAR= 1; SIGMA =0.2

#NBANDS = 12

###spin-polarization
ISPIN=2

##Magnetism
LNONCOLLINEAR = .TRUE.
MAGMOM= 36*0 0 0 7 0 0 7 0 0 7 0 0 7
VOSKOWN=1

###Lsorbit
LSORBIT = .TRUE.

#LSDA-plus-U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1  3
LDAUU = 0.00 4.70
LDAUJ = 0.0   0.7
LDAUPRINT = 2
LMAXMIX = 6

#ICHARG=2
#ISYM=2       如不去掉ISYM=2，则绘图时不能体现自旋向上或向下

##from Gao
LORBIT=11
LASPH=.TRUE.

2.  INCAR for ELF:

SYSTEM=Static- self-consistent

PREC = Accurate    
ENCUT = 550
EDIFF = 1e-6
ISTART = 0; IBRION = 2
POTIM = 0.1
ISMEAR =0; SIGMA = 0.05
#ISMEAR =1; SIGMA = 0.2
LELF=T

###spin-polarization
ISPIN=2

##Magnetism
LNONCOLLINEAR = .TRUE.
MAGMOM= 36*0 0 0 7 0 0 7 0 0 7 0 0 7
VOSKOWN=1

###Lsorbit
LSORBIT = .TRUE.

#LSDA-plus-U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1  3
LDAUU = 0.00 4.70
LDAUJ = 0.0   0.7
LDAUPRINT = 2
LMAXMIX = 6

#ICHARG=2
#ISYM=2

##from Gao
LORBIT=11
LASPH=.TRUE.

ICHARG=2

ISYM=2

2

Take superposition of atomic charge densities

For ISYM=2 a more efficient, memory conserving symmetrisation of the charge density is used. This reduces memory requirements in particular for the parallel version.

This flag determines, together with an appropriate RWIGS (see section 6.33), whether the PROCAR or PROOUT files (see section 5.21) are written