LDAUTYPE

From VASP Wiki

LDAUTYPE = 1 | 2 | 4
Default: LDAUTYPE = 2 

Description: LDAUTYPE specifies which type of L(S)DA+U approach will be used.


  • LDAUTYPE=1: The rotationally invariant LSDA+U introduced by Liechtenstein et al.[1]
  • LDAUTYPE=2: The simplified (rotationally invariant) approach to the LSDA+U, introduced by Dudarev et al.[2]
  • LDAUTYPE=4: same as LDAUTYPE=1, but LDA+U instead of LSDA+U (i.e. no LSDA exchange splitting).

Related Tags and Sections

LDAU, LDAUL, LDAUU, LDAUJ, LDAUPRINT

References


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