LDAUTYPE

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

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

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Three variants of the DFT+U approach are available in VASP, that are described in more detail here are the following:

• LDAUTYPE=1: The rotationally invariant DFT+U introduced by Liechtenstein et al.

• LDAUTYPE=2: The simplified (rotationally invariant) approach to the DFT+U, introduced by Dudarev et al.

This flavour of DFT+U is of the following form:

• LDAUTYPE=4: same as LDAUTYPE=1, but without exchange splitting.

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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 [math]\displaystyle{ U }[/math] and [math]\displaystyle{ J }[/math] (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different [math]\displaystyle{ U }[/math] and/or [math]\displaystyle{ J }[/math], or [math]\displaystyle{ U-J }[/math] and in case of Dudarev's approach (LDAUTYPE=2).

Note on bandstructure calculation: the CHGCAR file contains only information up to angular momentum quantum number [math]\displaystyle{ l }[/math]=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 ([math]\displaystyle{ d }[/math] elements) and 6 ([math]\displaystyle{ f }[/math] elements).

Related tags and articles

LDAU, LDAUL, LDAUU, LDAUJ, LDAUPRINT, LMAXMIX

Examples that use this tag

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