Constraining the local magnetic moments: Difference between revisions

Latest revision as of 08:49, 11 April 2023

Description: Constraining the local magnetic moments on NiO.

To orient locally each spin, a penalty energy $E_p$ is added, inversely proportional to the $\lambda$ (LAMBDA) parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.

For additional information, go to the I_CONSTRAINED_M page.

Exercise : Verify the $E_p=f(1/\lambda)$ relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.

INCAR

NiO GGA+U Constr.
  SYSTEM        = "NiO"
   
Electronic minimization
  ENCUT         = 450
  EDIFF         = 1E-5
  LORBIT        = 11
  LREAL         = .False.
  ISYM          = -1
  NELMIN        = 6
  LSORBIT       = .True.
  GGA_COMPAT    = .FALSE.
   
DOS
  ISMEAR    = -5
   
Magnetism
  ISPIN     = 2
  I_CONSTRAINED_M = 1  # direction
  # I_CONSTRAINED_M = 2  # size and direction
  M_CONSTR  = 2 0 0 0 -2 0 6*0
  LAMBDA    = 1
  RWIGS     = 1.30 0.70 
    
Orbital moment
  LORBMOM  = T
    
Mixer
  AMIX      = 0.2
  BMIX      = 0.00001
  AMIX_MAG  = 0.8
  BMIX_MAG  = 0.00001
    
GGA+U
  LDAU      = .TRUE.
  LDAUTYPE  = 2
  LDAUL     = 2 -1
  LDAUU     = 5.00 0.00
  LDAUJ     = 0.00 0.00
  LDAUPRINT = 1
  LMAXMIX   = 4

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

POSCAR

NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

Download

nio_constr.tgz

@@ Line 1: / Line 1: @@
 Description: Constraining the local magnetic moments on NiO.
-To orientate locally each spin, a penalty energy E<sub>p</sub> is added, inversely proportional to the LAMBDA parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.
+To orient locally each spin, a penalty energy <math>E_p</math> is added, inversely proportional to the <math>\lambda</math> ([[LAMBDA]]) parameter. Thus, the process has to begin with a low [[LAMBDA]], which is increased step by step.
-For additional informations, go to the [[I_CONSTRAINED_M|I_CONSTRAINED_M]] page.
+For additional information, go to the [[I_CONSTRAINED_M|I_CONSTRAINED_M]] page.
-''<u>Exercise :</u>'' Verify the E<sub>p</sub>=f(1/LAMBDA) relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.
+''<u>Exercise :</u>'' Verify the <math>E_p=f(1/\lambda)</math> relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.
 ----
@@ Line 11: / Line 11: @@
   NiO GGA+U Constr.
-    SYSTEM        = "NiO"
+    {{TAGBL|SYSTEM}}        = "NiO"
   Electronic minimization
-    ENCUT         = 450
+    {{TAGBL|ENCUT}}         = 450
-    EDIFF         = 1E-5
+    {{TAGBL|EDIFF}}         = 1E-5
-    LORBIT        = 11
+    {{TAGBL|LORBIT}}        = 11
-    LREAL         = .False.
+    {{TAGBL|LREAL}}         = .False.
-    ISYM          = -1
+    {{TAGBL|ISYM}}          = -1
-    NELMIN        = 6
+    {{TAGBL|NELMIN}}        = 6
-    LSORBIT       = .True.
+    {{TAGBL|LSORBIT}}       = .True.
-    GGA_COMPAT    = .FALSE.
+    {{TAGBL|GGA_COMPAT}}    = .FALSE.
   DOS
-    ISMEAR    = -5
+    {{TAGBL|ISMEAR}}    = -5
   Magnetism
-    ISPIN     = 2
+    {{TAGBL|ISPIN}}     = 2
-    I_CONSTRAINED_M = 1  # direction
+    {{TAGBL|I_CONSTRAINED_M}} = 1  # direction
-    # I_CONSTRAINED_M = 2  # size and direction
+    # {{TAGBL|I_CONSTRAINED_M}} = 2  # size and direction
-    M_CONSTR  = 2 0 0 0 -2 0 6*0
+    {{TAGBL|M_CONSTR}}  = 2 0 0 0 -2 0 6*0
-    LAMBDA    = 1
+    {{TAGBL|LAMBDA}}    = 1
-    RWIGS     = 1.30 0.70
+    {{TAGBL|RWIGS}}     = 1.30 0.70
   Orbital moment
-    LORBMOM   = T
+    {{TAGBL|LORBMOM}}  = T
   Mixer
-    AMIX      = 0.2
+    {{TAGBL|AMIX}}      = 0.2
-    BMIX      = 0.00001
+    {{TAGBL|BMIX}}      = 0.00001
-    AMIX_MAG  = 0.8
+    {{TAGBL|AMIX_MAG}}  = 0.8
-    BMIX_MAG  = 0.00001
+    {{TAGBL|BMIX_MAG}}  = 0.00001
   GGA+U
-    LDAU      = .TRUE.
+    {{TAGBL|LDAU}}      = .TRUE.
-    LDAUTYPE  = 2
+    {{TAGBL|LDAUTYPE}}  = 2
-    LDAUL     = 2 -1
+    {{TAGBL|LDAUL}}     = 2 -1
-    LDAUU     = 5.00 0.00
+    {{TAGBL|LDAUU}}     = 5.00 0.00
-    LDAUJ     = 0.00 0.00
+    {{TAGBL|LDAUJ}}     = 0.00 0.00
-    LDAUPRINT = 2
+    {{TAGBL|LDAUPRINT}} = 1
-    LMAXMIX   = 4
+    {{TAGBL|LMAXMIX}}   = 4
 *{{TAG|KPOINTS}}
@@ Line 75: / Line 75: @@
 .5 1.5 1.5
 </pre>
-== Used INCAR Tags ==
-{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|GGA_COMPAT}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ISMEAR}},{{TAG|ISPIN}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|LSORBIT}}, {{TAG|M_CONSTR}}, {{TAG|NELMIN}}, {{TAG|RWIGS}}, {{TAG|SYSTEM}}
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.tgz]
+[[Media:nio_constr.tgz| nio_constr.tgz]]
 ----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]