LDAUPRINT: Difference between revisions

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Description: {{TAG|LDAUPRINT}} controls the verbosity of a DFT+U calculation.
Description: {{TAG|LDAUPRINT}} controls the verbosity of a DFT+U calculation.
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*{{TAG|LDAUPRINT}}=0: The occupancy matrix is not written to the {{FILE|OUTCAR}} file.
*{{TAG|LDAUPRINT}}=0: No onsite occupancy matrix is written to the {{FILE|OUTCAR}} file.
*{{TAG|LDAUPRINT}}=1: The occupancy matrix is written to the {{FILE|OUTCAR}} file. At each iteration the onsite
*{{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").
ddd
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*{{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}}.

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