LAECHG: Difference between revisions
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This "fine" FFT-grid consists of {{TAG|NGXF}}×{{TAG|NGYF}}×{{TAG|NGZF}} points in real space (''i.e.'', the grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods). | This "fine" FFT-grid consists of {{TAG|NGXF}}×{{TAG|NGYF}}×{{TAG|NGZF}} points in real space (''i.e.'', the grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods). | ||
In fact, VASP will reconstruct three distinct | In fact, VASP will reconstruct three distinct ''all-electron'' densities: | ||
# the core density. | # the core density. | ||
Revision as of 03:06, 22 August 2018
LAECHG = .TRUE. | .FALSE.
Default: LAECHG = .FALSE.
Description: when LAECHG=.TRUE. the all-electron charge density will be reconstructed explicitly and written out to file.
If LAECHG=.TRUE. is set VASP will reconstruct the all-electron charge density on the so-called "fine" FFT-grid. This "fine" FFT-grid consists of NGXF×NGYF×NGZF points in real space (i.e., the grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods).
In fact, VASP will reconstruct three distinct all-electron densities:
- the core density.
- the proto-atomic valence density (overlapping atomic densities).
- the self-consistent valence density.
These are written to the files AECCAR0, AECCAR1, and AECCAR2, respectively.