LDAUTYPE

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Revision as of 13:03, 11 April 2022 by Ftran (talk | contribs)

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

Description: LDAUTYPE specifies the DFT+U variant that will be used.


Three variants of the DFT+U approach are available in VASP (a brief overview is given here):

  • LDAUTYPE=1: The rotationally invariant DFT+U introduced by Liechtenstein et al.[1]
  • LDAUTYPE=2: The simplified (rotationally invariant) approach to the DFT+U, introduced by Dudarev et al.[2]
This flavour of DFT+U is of the following form:

Warning: it is important to be aware of the fact that when using the DFT+U, in general the total energy will depend on the parameters and (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different and/or , or and in case of Dudarev's approach (LDAUTYPE=2).

Note on band structure calculation: the CHGCAR file contains only information up to angular momentum quantum number =LMAXMIX for the on-site PAW occupancy matrices. When the CHGCAR file is read and kept fixed in the course of the calculations (ICHARG=11), the results will be necessarily not identical to a self-consistent run. The deviations are often large for DFT+U calculations. For the calculation of band structures within the DFT+U approach, it is hence strictly required to increase LMAXMIX to 4 ( elements) and 6 ( elements).

Related tags and articles

LDAU, LDAUL, LDAUU, LDAUJ, LDAUPRINT, LMAXMIX, DFT+U: formalism

Examples that use this tag

References