LASPH: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
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. | ||
---- | ---- | ||
Usually VASP calculates only the spherical contribution to the gradient corrections inside the PAW spheres (non- | 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.