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, ''i.e.'', the same grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods.
The "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).


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 02:54, 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 (i.e., the grid that is used to represent the augmented pseudo charge densities of the USPP and PAW methods).

Related Tags and Sections

AECCAR0, AECCAR1, AECCAR2

Examples that use this tag


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