LDAUPRINT: Difference between revisions

Latest revision as of 09:34, 9 June 2026

LDAUPRINT = 0 | 1
Default: LDAUPRINT = 0

Description: LDAUPRINT controls the verbosity of a DFT+U calculation.

LDAUPRINT=0: No onsite occupancy matrix is written to the OUTCAR file.
LDAUPRINT=1: The spin up and spin down onsite occupancy matrices of the atoms types to which a [math]\displaystyle{ U }[/math] is applied are written to the OUTCAR file at each iteration (below "onsite density matrix"). The eigenvalues and eigenvectors of the total (spin up + spin down) onsite matrix is also written (below "occupancies and eigenvectors").

Revision as of 15:47, 27 February 2025 view source Ftran (talk \| contribs) 6,015 edits No edit summary ← Older edit		Latest revision as of 09:34, 9 June 2026 view source Csheldon (talk \| contribs) 4,003 edits No edit summary
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	[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]]		[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]][[Category:Strongly correlated electrons]]