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.
This FFT-grid consists of {{TAG|NGXF}}×{{TAG|NGYF}}×{{TAG|NGZF}} points in real space, and is the same FFT-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, and is 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 02:52, 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, and is the same FFT-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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