LDAUU: Difference between revisions

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(Created page with '{{TAGDEF|LDAUU|[real array]|NTYP*0.0}} Description: {{TAG|LDAUU}} specifies the strength of the effective on-site Coulomb interactions. ---- '''Mind''': one ''has'' to specify o…')
 
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'''Mind''': one ''has'' to specify one number for each atomic species.
'''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'' ({{TAG|LDAUU}} and {{TAG|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 ({{TAG|LDAUTYPE}}=2).


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 13:42, 2 March 2011

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

Description: LDAUU specifies the strength of the effective on-site Coulomb 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, LDAUJ, LDAUPRINT


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