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 "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 the language of the PAW method an "all-electron" density does '''not''' refer to the ''density of all electrons'', instead it denotes a density that includes all the nodal features near the nucleus associated with the ''true'' (as opposed to the ''pseudized'') one-electron orbitals. | |||
Within the PAW method, the ''all-electron'' valence density is given by: | |||
<math> | |||
n = | |||
</math> | |||
In fact, VASP will reconstruct three distinct ''all-electron'' densities: | In fact, VASP will reconstruct three distinct ''all-electron'' densities: | ||
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These are written to the files {{FILE|AECCAR0}}, {{FILE|AECCAR1}}, and {{FILE|AECCAR2}}, respectively. | These are written to the files {{FILE|AECCAR0}}, {{FILE|AECCAR1}}, and {{FILE|AECCAR2}}, respectively. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 03:21, 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 the language of the PAW method an "all-electron" density does not refer to the density of all electrons, instead it denotes a density that includes all the nodal features near the nucleus associated with the true (as opposed to the pseudized) one-electron orbitals. Within the PAW method, the all-electron valence density is given by:
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.