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

  1. ↑ A. I. Liechtenstein, V. I. Anisimov and J. Zaane, Phys. Rev. B 52, R5467 (1995).
  2. ↑ S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).

Contents

Retrieved from "https://www.vasp.at/wiki/index.php?title=LDAUTYPE&oldid=594"