LDAUJ

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Revision as of 10:10, 20 March 2017 by Karsai (talk | contribs)

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


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