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.


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


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|LMAXPAW}},
{{TAG|LMAXPAW}},
{{TAG|LMAXTAU}},
{{TAG|LMAXTAU}},
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{{sc|LASPH|Examples|Examples that use this tag}}
{{sc|LASPH|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:INCAR]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]]

Latest revision as of 14:26, 8 April 2022

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, if LASPH = .TRUE. is set. 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 DFT+U or hybrid functionals, meta-GGAs, or vdW-DFT are used, since these functionals often result in aspherical charge densities.

Related tags and articles

LMAXPAW, LMAXTAU, LMIXTAU

Examples that use this tag