LDAUU: Difference between revisions
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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 | '''Warning''': it is important to be aware of the fact that when using DFT+U, in general the total energy will depend on the parameters <math>U</math> and <math>J</math> ({{TAG|LDAUU}} and {{TAG|LDAUJ}}, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different <math>U</math> and/or <math>J</math>, or <math>U-J</math> in case of Dudarev's approach ({{TAG|LDAUTYPE}}=2). | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 18:01, 6 April 2022
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 DFT+U, in general the total energy will depend on the parameters [math]\displaystyle{ U }[/math] and [math]\displaystyle{ J }[/math] (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different [math]\displaystyle{ U }[/math] and/or [math]\displaystyle{ J }[/math], or [math]\displaystyle{ U-J }[/math] in case of Dudarev's approach (LDAUTYPE=2).
Related Tags and Sections
LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT