LDAUPRINT

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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 onsite occupancy matrix for each atom type to which U is applied is 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

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