LASPH: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|LASPH|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LASPH|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: include non-spherical contributions to the gradient | 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-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-sperical contributions for the LDA part of the potential and the Hartree potential are always included). | ||
| Line 7: | Line 7: | ||
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, | 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. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 12:34, 6 September 2017
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-sperical 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.