LDAUPRINT: Difference between revisions

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{{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.
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----
*{{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}}.
*{{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|LDAU}},
{{TAG|LDAUTYPE}},
{{TAG|LDAUTYPE}},
{{TAG|LDAUL}},
{{TAG|LDAUL}},
{{TAG|LDAUU}},
{{TAG|LDAUU}},
{{TAG|LDAUJ}}
{{TAG|LDAUJ}},
{{TAG|LMAXMIX}},
{{TAG|DFT+U: formalism}}


{{sc|LDAUPRINT|Examples|Examples that use this tag}}
{{sc|LDAUPRINT|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:LSDA+U]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]]

Latest revision as of 09:05, 11 April 2023

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 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").

Related tags and articles

LDAU, LDAUTYPE, LDAUL, LDAUU, LDAUJ, LMAXMIX, DFT+U: formalism

Examples that use this tag