LDAUU: Difference between revisions

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 $U$ 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

Examples that use this tag

Contents

@@ Line 5: / Line 5: @@
 '''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 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).
+'''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 ==