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: The onsite occupancy matrix is not written to the {{FILE|OUTCAR}} file. | ||
*{{TAG|LDAUPRINT}}=1: The occupancy matrix is written to the {{FILE|OUTCAR}} file at each iteration. | *{{TAG|LDAUPRINT}}=1: The onsite occupancy matrix for each atom type to which U is applied is 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"). | ||
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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}}. | ||
Revision as of 08:40, 11 April 2023
LDAUPRINT = 0 | 1
Default: LDAUPRINT = 0
Description: LDAUPRINT controls the verbosity of a DFT+U calculation.
- LDAUPRINT=0: The onsite occupancy matrix is not 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