LDAUU: Difference between revisions
No edit summary |
No edit summary |
||
| Line 18: | Line 18: | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category: | [[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:LSDA+U]] | ||
Revision as of 08:18, 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 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