关注：

1) 自旋轨道耦合  vs  磁性 vs  加U  vs  自旋极化

2) U  J

1.  INCAR  AFM--from  Prof.Gao

System=XH
PREC=Accurate
GGA=PE
#ISTART=1
#ICHARG=11
ISMEAR=0
SIGMA=0.05
ENCUT=500
EDIFF=0.1E-6
EDIFFG=-0.01
LREAL=.FALSE.
#ISIF=3
#NSW=150
#POTIM=0.1
#IBRION=1                          
#IALGO=38
#LEPSILON=.TRUE.
LORBIT=11
LDAU=.TRUE.
LMAXMIX=6
LDAUTYPE=2
LDAUL=-1  3
LDAUJ=0.0  0.51
LDAUU=0.0  4.5
LASPH=.TRUE.
ISPIN=2
MAGMOM= 0 0 2 -2
KSPACING=0.2
KGAMMA=.TRUE.

参数解读

(1) Close to the local minimum the RMM-DIIS (IBRION=1) is usually the best choice.

(2) Determines the static ion-clamped dielectric matrix using density functional perturbation theory.

Density functional perturbation theory LEPSILON=.TRUE. does not require to increase NBANDS and is, in fact, much slower if  NBANDS is increased

(3) Using LASPH = .TRUE., VASP also includes non-spherical contributions from the gradient corrections inside the PAW spheres.

(4) The tag  KSPACING determines the number of k-points if the KPOINTS file is not present (see Sec. 5.5). KSPACING is the smallest allowed spacing between k-points in units of Å.

(5)  The generated grid is either centred at the point (e.g. includes the point) (KGAMMA=.TRUE.) or is shifted away from the point, as usually done for Monkhorst Pack grids (KGAMMA=.FALSE.) (compare Sec. 5.5.3). Per default, the grids include the point

（6）

38(ALGO =N) Kosugi algorithm (special Davidson block iteration scheme) (see section 7.1.6)

This algorithm is the default in VASP.4.6 and VASP.5.X. It optimizes a subset of NSIM bands simultaneously (Sec. 6.48). The optimized bands are kept orthogonal to all other bands.  If problems are encountered with the algorithm, try to decrease NSIM. Such problems are encountered, if linear dependencies develop in the  search space.  By reducing NSIM the rank of the search space is decreased.

(7) 下述设置只要保证U-J差值恒定，U-J绝对数字，不影响能量计算结果

LDAU=.TRUE.
LMAXMIX=6
LDAUTYPE=2
LDAUL=  -1  3
LDAUJ= 0.0  0.51
LDAUU= 0.0  4.5

LDAUTYPE=2 (Default): The simplified (rotationally invariant) approach to the LSDA+U, introduced by Dudarev et al. [91]. This flavour of LSDA+U is of the following form:  

This can be understood as adding a penalty functional to the LSDA total energy expression that forces the on site occupancy matrix in the direction of idempotency, i.e., . (Real matrices are only idempotent when their eigenvalues are either 1 or 0, which for an occupancy matrix translates to either fully occupied or fully unoccupied levels.)

Note: in Dudarev's approach the parameters and do not enter seperately, only the difference is  meaningfull.

U=4.7   J=0.7                                    
0.01    152.62    -96.23740983   OUTCAR_0.001-04  
9.68    150.85    -95.28835969   OUTCAR_10-04      
19.99    147.84    -92.79026130   OUTCAR_20-04    
29.7    146.33    -91.87059605   OUTCAR_30-04      
40.35    144.77    -90.95990135   OUTCAR_40-04    
50.23    143.39    -90.05808257   OUTCAR_50-04    
100.24    137.36    -85.66881359   OUTCAR_100-04  
149.96    132.62    -81.45173852   OUTCAR_150-04  
200    128.21    -77.37875531   OUTCAR_200-04      
249.77    124.44    -73.43042396   OUTCAR_250-04  
299.6    121.25    -69.59139743   OUTCAR_300-04    
399.85    115.65    -62.19547714   OUTCAR_400-04  

U=4.1   J=0.1                              
                                               
9.68    150.85    -95.28835969   OUTCAR_10-04  
19.99    147.84    -92.79026130   OUTCAR_20-04  
29.7    146.33    -91.87059605   OUTCAR_30-04  
40.35    144.77    -90.95990135   OUTCAR_40-04  
50.23    143.39    -90.05808257   OUTCAR_50-04  
100.24    137.36    -85.66881359   OUTCAR_100-04
149.96    132.62    -81.45173852   OUTCAR_150-04
200    128.21    -77.37875531   OUTCAR_200-04  
249.77    124.44    -73.43042396   OUTCAR_250-04
299.6    121.25    -69.59139743   OUTCAR_300-04
399.85    115.65    -62.19547714   OUTCAR_400-04