LDAUU: Difference between revisions
(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