LASPH: Difference between revisions

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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:metaGGA]]
[[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