关注：

1) 铁磁性、反铁磁性计算

2) 自旋轨道耦合计算

3) VASP的自带算例分析

考虑3-k磁性优化后，面心立方晶格常数三边不等！？

only DFT-U：加入SOC、FM后，会影响晶格常数，进而影响能量值及动力学稳定性；

后续，或可考虑加入SOC、FM后，保持晶格参数不变，仅仅做一次自洽计算？

Wiki算例分析

http://cms.mpi.univie.ac.at/wiki/index.php/VASP_example_calculations#Magnetism

Magnetism

fcc Ni (revisited)

NiO

NiO LSDA+U

Spin-orbit coupling in a Fe monolayer

Spin-orbit coupling in a Ni monolayer

constraining local magnetic moments

（4） Spin-orbit coupling in a Fe monolayer

SYSTEM        = Fe (100) monolayer

ISTART        = 0

     【不需要如LNONCOLLINEAR 参数说明所示，进行2步计算，1) NM static, 2) ISTART=1续算？】

ENCUT         = 270.00

LNONCOLLINEAR = .TRUE.  【非共线磁性计算？需设置三个方向的磁矩？】

MAGMOM        = 0.0 0.0 3.0

VOSKOWN       = 1

LSORBIT       = .TRUE. 【磁选轨道耦合计算】

LMAXMIX       = 4

• KPOINTS

k-points

0

Monkhorst-Pack

9 9 1

0 0 0

• POSCAR

fcc Fe 100 surface

3.45  

.50000   .50000   .00000  

-.50000   .50000   .00000  

.00000   .00000  5.00000

1

Cartesian

 .00000   .00000   .00000

（5）Spin-orbit coupling in a Ni monolayer

SYSTEM        = Ni (100) monolayer

ISTART        = 0

ENCUT         = 270.00

LNONCOLLINEAR = .TRUE.

MAGMOM        = 0.0 0.0 1.0  【一个原子三个方向磁矩？】

VOSKOWN       = 1

LSORBIT       = .TRUE.  【自旋轨道耦合参数设置】

LMAXMIX       = 4

• KPOINTS

k-points

0

Monkhorst-Pack

9 9 1

0 0 0

• POSCAR

fcc Ni 100 surface

3.53  

.50000   .50000   .00000

 -.50000   .50000   .00000  

.00000   .00000  5.00000  

1

Cartesian  

.00000   .00000   .00000

（6）Constraining local magnetic moments

SYSTEM        = Fe dimer

ISTART        = 0

ISYM          = 0

LNONCOLLINEAR = .TRUE.

MAGMOM        = 0 0 3   0 0 3  【两个原子，各自设置三个方向的磁矩？】

VOSKOWN       = 1

LORBIT        = 11  

! mix slowly when increasing LAMBDA

# AMIX          = 0.1

# BMIX          = 0.00001

# AMIX_MAG      = 0.2

# BMIX_MAG      = 0.00001

# I_CONSTRAINED_M = 1

# RWIGS           = 1.0

# LAMBDA          = 10

# M_CONSTR        = 0 0 1  0 0 1

• KPOINTS

k-points

0

Monkhorst Pack  

1   1   1  

0.  0.  0.

• POSCAR

Fe dimer                              

1.00000000000000000    

8.0000000000000000    0.0000000000000000    0.0000000000000000

  0.0000000000000000    8.0000000000000000    0.0000000000000000    

0.0000000000000000    0.0000000000000000    8.0000000000000000  

2

Cartesian

3.00  0.00  0.00  

5.00  0.00  0.00

(7) My算例-1 : SOC-DFT-U-FM, XH3-fm3m

SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 500.0
EDIFF = 1E-4
#EDIFFG = -1E-3
#SYMPREC=1e-3
IBRION = 2
POTIM = 0.2
ISIF = 3
NSW = 500

###spin-polarization
ISPIN=2

##Magnetism
LNONCOLLINEAR = .TRUE.
MAGMOM= 36*0 0 0 4 0 0 4 0 0 4 0 0 4
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

PSTRESS = 0.001
ISMEAR = 1
SIGMA = 0.2

ISTART=0
ICHARG=2
ISYM=2

#ISYM=0
#LREAL = .FALSE.
LCHARG = FALSE
LWAVE = FALSE
EOF

(8) My算例-2 : SOC-DFT-U-AFM, XH3-fm3m

**INCAR

SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 500.0
EDIFF = 1E-4
#EDIFFG = -1E-3
#SYMPREC=1e-3
IBRION = 2
POTIM = 0.2
ISIF = 3
NSW = 500

###spin-polarization
ISPIN=2

##Magnetism
LNONCOLLINEAR = .TRUE.
MAGMOM= 36*0 0 0 4 0 0 -4 0 0 4 0 0 -4
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

PSTRESS = 0.001
ISMEAR = 1
SIGMA = 0.2

ISTART=0
ICHARG=2
ISYM=2

#ISYM=0
#LREAL = .FALSE.
LCHARG = FALSE
LWAVE = FALSE

****POSCAR

XH3                      
  1.00000000000000    
    5.3387670005129664    0.0000000000000000    0.0000000000000000
    0.0000000000000000    5.3387670005129664    0.0000000000000000
    0.0000000000000000    0.0000000000000000    5.3387670005129664
  H      X
   12     4
Direct
 0.5000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.0000000000000000
 0.0000000000000000  0.0000000000000000  0.5000000000000000
 0.7500000000000000  0.2500000000000000  0.2500000000000000
 0.2500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.2500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.7500000000000000
 0.7500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.2500000000000000
 0.0000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.5000000000000000
 0.5000000000000000  0.5000000000000000  0.0000000000000000

（9） My算例-3：SOC-DFT-U-NM,  XH3-fm3m

SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 500.0
EDIFF = 1E-4
#EDIFFG = -1E-3
#SYMPREC=1e-3
IBRION = 2
POTIM = 0.2
ISIF = 3
NSW = 500

###spin-polarization
ISPIN=2

##Magnetism
#LNONCOLLINEAR = .TRUE.
#MAGMOM= 36*0 0 0 4 0 0 4 0 0 4 0 0 4
#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

PSTRESS = $i
ISMEAR = 1
SIGMA = 0.2

ISTART=0
ICHARG=2
ISYM=2

#ISYM=0
#LREAL = .FALSE.
LCHARG = FALSE
LWAVE = FALSE

（10） 结果分析：面心立方结构，0 GPa下

xh3-0g-225-opt0G :  考虑SOC-AFM-dft-u优化完了之后，居然三边不等                    
  1.00000000000000    
    5.2535610657168785    0.0000000000000000    0.0000000000000000
    0.0000000000000000   5.4422559976091636    0.0000000000000000
    0.0000000000000000    0.0000000000000000    5.3905919433203167
  H    X
   12     4
Direct
 0.5000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.0000000000000000
 0.0000000000000000  0.0000000000000000  0.5000000000000000
 0.7499999267191981  0.2500000000000000  0.2500000000000000
 0.2500000732808019  0.7500000000000000  0.7500000000000000
 0.2500000732808019  0.7500000000000000  0.2500000000000000
 0.7499999267191981  0.2500000000000000  0.7500000000000000
 0.2499999267191981  0.2500000000000000  0.7500000000000000
 0.7500000732808019  0.7500000000000000  0.2500000000000000
 0.7500000732808019  0.7500000000000000  0.7500000000000000
 0.2499999267191981  0.2500000000000000  0.2500000000000000
 0.0000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.5000000000000000
 0.5000000000000000  0.5000000000000000  0.0000000000000000

xh3-0g-225-opt0G   :考虑SOC-FM-dft-u优化完了之后，居然三边不等                                  
  1.00000000000000    
    5.3489016055428795    0.0000003074117130    0.0000000000000000
   -0.0000003074117130    5.3489016055428795    0.0000000000000000
    0.0000000000000000    0.0000000000000000    5.3659230080051943
  H    X
   12     4
Direct
 0.5000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.0000000000000000
 0.0000000000000000  0.0000000000000000  0.5000000000000000
 0.7500000000000000  0.2500000000000000  0.2500000000000000
 0.2500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.2500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.7500000000000000
 0.7500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.2500000000000000
 0.0000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.5000000000000000
 0.5000000000000000  0.5000000000000000  0.0000000000000000

puh3-0g-225-opt0G:考虑SOC-dft-u优化完了之后，三边相等，晶格常数实验值接近

                       
  1.00000000000000    
    5.3624375233340187    0.0149843235681084    0.0149861192444973
    0.0149861192444973    5.3624375233340187    0.0149843235681084
    0.0149843235681084    0.0149861192444973    5.3624375233340187
  H    Pu
   12     4
Direct
 0.5000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000 -0.0000000000000000  0.0000000000000000
-0.0000000000000000  0.5000000000000000  0.0000000000000000
-0.0000000000000000 -0.0000000000000000  0.5000000000000000
 0.7493515883815327  0.2493515883815256  0.2493515883815256
 0.2506484116184745  0.7506484116184673  0.7506484116184673
 0.2493515883815256  0.7493515883815327  0.2493515883815256
 0.7506484116184673  0.2506484116184745  0.7506484116184673
 0.2493515883815256  0.2493515883815256  0.7493515883815327
 0.7506484116184673  0.7506484116184673  0.2506484116184745
 0.7493515883815327  0.7493515883815327  0.7493515883815327
 0.2506484116184745  0.2506484116184745  0.2506484116184745
-0.0000000000000000 -0.0000000000000000  0.0000000000000000
-0.0000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000 -0.0000000000000000  0.5000000000000000
 0.5000000000000000  0.5000000000000000  0.0000000000000000

puh3-0g-225-opt0G:考虑dft-u优化完了之后，三边相等，晶格常数略偏离实验值                    
  1.00000000000000    
    5.3387670005129664    0.0000000000000000    0.0000000000000000
    0.0000000000000000    5.3387670005129664    0.0000000000000000
    0.0000000000000000    0.0000000000000000    5.3387670005129664
  H    Pu
   12     4
Direct
 0.5000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.0000000000000000
 0.0000000000000000  0.0000000000000000  0.5000000000000000
 0.7500000000000000  0.2500000000000000  0.2500000000000000
 0.2500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.2500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.7500000000000000
 0.7500000000000000  0.7500000000000000  0.2500000000000000
 0.7500000000000000  0.7500000000000000  0.7500000000000000
 0.2500000000000000  0.2500000000000000  0.2500000000000000
 0.0000000000000000  0.0000000000000000  0.0000000000000000
 0.0000000000000000  0.5000000000000000  0.5000000000000000
 0.5000000000000000  0.0000000000000000  0.5000000000000000
 0.5000000000000000  0.5000000000000000  0.0000000000000000

p3-c1-sg165

soc-nm-dft-u]$ cat  CONTCAR_0.001-04
H3 X                                  
  1.00000000000000    
    6.5881061118916149    0.0074737220347805    0.0077410376014975
   -3.2947962495926015    5.7024137309319443    0.0019353204829050
   -0.0092414567887675   -0.0030153222841778    6.8336435415620640
  H    X
   18     6
Direct
 0.3418005777525263  0.0173112931395632  0.0939819845238623
 0.6581994522474691  0.9826887068604369  0.9060180304761354
 0.9818761721734118  0.3246777146110285  0.0938314102224014
 0.0181238278265882  0.6753222553889691  0.9061686047775963
.......

soc-fm-dft-u]$ cat  POSCAR
H X                                  
  1.00000000000000    
    6.5999444577547708    0.0000004725349888    0.0000000000000000
   -3.2999726381435432    5.7157193277291611    0.0000000000000000
    0.0000000000000000    0.0000000000000000    6.8563910741607108
  H   X
   18     6
Direct
 0.3417417243863525  0.0162539598765719  0.0941556334964204
 0.6582583056136428  0.9837460401234281  0.9058443815035773
 0.9837460401234281  0.3254877645097949  0.0941556334964204
 0.0162539598765719  0.6745122054902026  0.9058443815035773
.......

only DFT-U：加入SOC、FM后，会影响晶格常数，进而影响能量值及动力学稳定性；

后续，或可考虑加入SOC、FM后，保持晶格参数不变，仅仅做一次自洽计算？

H3 X                                  
  1.00000000000000    
    6.5995959229167411    0.0000000000043065    0.0000000000000000
   -3.2997979615009472    5.7154177239706616    0.0000000000000000
   0.0000000000000000    0.0000000000000000   6.8399821748399905
  H    X
   18     6
Direct
 0.3416485081843561  0.0161280689230097  0.0939107553001577
 0.6583515218156393  0.9838719310769903  0.9060892596998400
 0.9838719310769903  0.3255204392613535  0.0939107553001577
 0.0161280689230097  0.6744795307386440  0.9060892596998400