LDAUJ: Difference between revisions

Revision as of 14:56, 22 February 2019

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

Examples that use this tag

Contents

Revision as of 10:10, 20 March 2017 (view source) Karsai (talk \| contribs) No edit summary ← Older edit		Revision as of 14:56, 22 February 2019 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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