LAECHG: Difference between revisions
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If {{TAG|LAECHG}}=.TRUE. is set VASP will reconstruct the ''all-electron'' charge density on the so-called "fine" FFT-grid. | If {{TAG|LAECHG}}=.TRUE. is set VASP will reconstruct the ''all-electron'' charge density on the so-called "fine" FFT-grid. | ||
The "fine" FFT-grid consists of {{TAG|NGXF}}×{{TAG|NGYF}}×{{TAG|NGZF}} points in real space | The "fine" FFT-grid consists of {{TAG|NGXF}}×{{TAG|NGYF}}×{{TAG|NGZF}} points in real space: the same FFT-grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 02:53, 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.
The "fine" FFT-grid consists of NGXF×NGYF×NGZF points in real space: the same FFT-grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods.