LWRT_AUGMENTED_DENSITY

LWRT_AUGMENTED_DENSITY = .TRUE. | .FALSE.
Default: LWRT_AUGMENTED_DENSITY = .TRUE. 

Description: Switch for WRT_DENSITY to write without augmentation (compensation charge=0).

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With LWRT_AUGMENTED_DENSITY = F the densities can be written without augmentation (compensation charge=0). Mind that the augmented densities are still used during electronic minimization to evaluate the XC functional (unlike for the MGGA specific tag LNOAUGXC).

Related tags and articles

WRT_DENSITY, ENCUT, NGXF, NGYF, NGZF

Workflows that use this tag