NiO LSDA+U: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 4: Line 4:
*INCAR
*INCAR
<pre>
<pre>
NiO LSDA AFM
SYSTEM  = NiO
  SYSTEM  = "NiO"


Electronic minimization
ISTART  = 0
  ENCUT    = 300
  EDIFF    = 1E-4
  LORBIT  = 11
  LREAL = .False.
  ISTART  = 0
  NELMIN = 6


DOS
ISPIN    = 2
  ISMEAR   = -5
MAGMOM   = 2.0 -2.0 2*0


Magnetism
ENMAX   = 250.0
  ISPIN   = 2
EDIFF    = 1E-3
  MAGMOM  = 2.0 -2.0 2*0


Mixer
ISMEAR   = -5
   AMIX    = 0.2
  BMIX    = 0.00001
  AMIX_MAG = 0.8
  BMIX_MAG = 0.00001


LSDA+U
AMIX    = 0.2
   LDAU      = .TRUE.
BMIX    = 0.00001
  LDAUTYPE  = 2
AMIX_MAG = 0.8
  LDAUL    = 2 -1
BMIX_MAG = 0.00001
  LDAUU    = 8.00 0.00
 
  LDAUJ    = 0.95 0.00
LORBIT   = 11
  LDAUPRINT = 2
 
  LMAXMIX  = 4  
LDAU      = .TRUE.
LDAUTYPE  = 2
LDAUL    = 2 -1
LDAUU    = 8.00 0.00
LDAUJ    = 0.95 0.00
LDAUPRINT = 2
 
LMAXMIX  = 4          ! Important: mix paw occupancies up to L=4
</pre>
</pre>


Line 49: Line 44:
*POSCAR
*POSCAR
<pre>
<pre>
NiO
AFM  NiO
  4.17
  4.17
  1.0 0.5 0.5
  1.0 0.5 0.5

Revision as of 15:47, 24 August 2016

Description: antiferromagnetic NiO in the LSDA+U (Dudarev's approach).


  • INCAR
SYSTEM   = NiO

ISTART   = 0

ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0

ENMAX    = 250.0
EDIFF    = 1E-3

ISMEAR   = -5

AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

LORBIT   = 11

LDAU      = .TRUE.
LDAUTYPE  = 2
LDAUL     = 2 -1
LDAUU     = 8.00 0.00
LDAUJ     = 0.95 0.00
LDAUPRINT = 2

LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4
  • KPOINTS
k-points
 0
gamma
 4  4  4 
 0  0  0
  • POSCAR
AFM  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

Ni111clean_400eV.tgz


To the list of examples or to the main page