LASPH: Difference between revisions

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Description: include non-spherical contributions related to the gradient of the density in the PAW spheres.
Description: include non-spherical contributions related to the gradient of the density in the PAW spheres.
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Usually VASP calculates only the spherical contribution to the gradient corrections inside the PAW spheres (non-sperical contributions for the LDA part of the potential and the Hartree potential are always included).
Usually VASP calculates only the spherical contribution to the gradient corrections inside the PAW spheres (non-spherical contributions for the LDA part of the potential and the Hartree potential are always included).


For {{TAG|LASPH}} = .TRUE., non-spherical contributions from the gradient corrections inside the PAW spheres will be included as well. For VASP.4.6, these contributions are only included in the total energy, after self-consistency has been reached disregarding the aspherical contributions in the gradient corrections.
For {{TAG|LASPH}} = .TRUE., non-spherical contributions from the gradient corrections inside the PAW spheres will be included as well. For VASP.4.6, these contributions are only included in the total energy, after self-consistency has been reached disregarding the aspherical contributions in the gradient corrections.

Revision as of 09:49, 6 August 2018

LASPH = .TRUE. | .FALSE.
Default: LASPH = .FALSE. 

Description: include non-spherical contributions related to the gradient of the density in the PAW spheres.


Usually VASP calculates only the spherical contribution to the gradient corrections inside the PAW spheres (non-spherical contributions for the LDA part of the potential and the Hartree potential are always included).

For LASPH = .TRUE., non-spherical contributions from the gradient corrections inside the PAW spheres will be included as well. For VASP.4.6, these contributions are only included in the total energy, after self-consistency has been reached disregarding the aspherical contributions in the gradient corrections.

For VASP.5.X the aspherical contributions are properly accounted for in the Kohn-Sham potential as well. This is essential for accurate total energies and band structure calculations for f-elements (e.g. ceria), all 3d-elements (transition metal oxides), and magnetic atoms in the 2nd row (B-F atom), in particular if LDA+U or hybrid functionals, meta-GGAs, or vdW-DFT are used, since these functionals often result in aspherical charge densities.

Related Tags and Sections

LMAXPAW, LMAXTAU, LMIXTAU

Examples that use this tag


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