LDAUJ: Difference between revisions

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{{TAG|LDAUU}},
{{TAG|LDAUU}},
{{TAG|LDAUPRINT}}
{{TAG|LDAUPRINT}}
== Example Calculations using this Tag ==
{{TAG|NiO LSDA+U}}
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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:LDA+U]]
[[Category:INCAR]][[Category:LDA+U]]

Revision as of 15:16, 15 February 2017

LDAUJ = [real array]
Default: LDAUJ = NTYP*0.0 

Description: LDAUJ specifies the strength of the effective on-site exchange interactions.


Mind: one has to specify one number for each atomic species.

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

Related Tags and Sections

LDAU, LDAUTYPE, LDAUL, LDAUU, LDAUPRINT

Example Calculations using this Tag

NiO LSDA+U


Contents