LDAUJ: Difference between revisions
(Created page with '{{TAGDEF|LDAUJ|[real array]|NTYP*0.0}} Description: {{TAG|LDAUJ}} specifies the strength of the effective on-site exchange interactions. ---- '''Mind''': one ''has'' to specify …') |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
'''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
LDAUJ = [real array]
Default: LDAUJ = NTYP*0.0
Description: LDAUJ specifies the strength of the effective on-site exchange 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, LDAUU, LDAUPRINT