LDAUPRINT: Difference between revisions

Latest revision as of 15:47, 27 February 2025

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").

@@ Line 1: / Line 1: @@
-{{TAGDEF|LDAUPRINT|0 {{!}} 1 {{!}} 2|0}}
+{{TAGDEF|LDAUPRINT|0 {{!}} 1|0}}
-Description: {{TAG|LDAUPRINT}} controls the verbosity of the L(S)DA+U routines.
+Description: {{TAG|LDAUPRINT}} controls the verbosity of a DFT+U calculation.
 ----
-*{{TAG|LDAUPRINT}}=0: silent.
+*{{TAG|LDAUPRINT}}=0: No onsite occupancy matrix is written to the {{FILE|OUTCAR}} file.
-*{{TAG|LDAUPRINT}}=1: Write occupancy matrix to the {{FILE|OUTCAR}} file.
+*{{TAG|LDAUPRINT}}=1: The spin up and spin down onsite occupancy matrices of the atoms types to which a <math>U</math> is applied are written to the {{FILE|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").
+<!--
 *{{TAG|LDAUPRINT}}=2: same as {{TAG|LDAUPRINT}}=1, plus potential matrix dumped to {{FILE|stdout}}.
+-->
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|LDAU}},
 {{TAG|LDAUTYPE}},
 {{TAG|LDAUL}},
 {{TAG|LDAUU}},
-{{TAG|LDAUJ}}
+{{TAG|LDAUJ}},
+{{TAG|LMAXMIX}}
-== Example Calculations using this Tag ==
+{{sc|LDAUPRINT|Examples|Examples that use this tag}}
-{{TAG|NiO LSDA+U}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:LDA+U]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]]