LMAXMIX: Difference between revisions

From VASP Wiki
No edit summary
Line 9: Line 9:
*The {{FILE|CHGCAR}} file will contain the one-center PAW occupancy matrices up to {{TAG|LMAXMIX}}. When the {{FILE|CHGCAR}} file is read and kept fixed in the course of the calculations ({{TAG|ICHARG}}=11), the results will be necessarily not identical to a selfconsistent run. The deviations will be large for L(S)DA+U calculations. For the calculation of band structures within the L(S)DA+U approach it is strictly required to increase {{TAG|LMAXMIX}} to 4 for ''d''-elements and to 6 for ''f''-elements.
*The {{FILE|CHGCAR}} file will contain the one-center PAW occupancy matrices up to {{TAG|LMAXMIX}}. When the {{FILE|CHGCAR}} file is read and kept fixed in the course of the calculations ({{TAG|ICHARG}}=11), the results will be necessarily not identical to a selfconsistent run. The deviations will be large for L(S)DA+U calculations. For the calculation of band structures within the L(S)DA+U approach it is strictly required to increase {{TAG|LMAXMIX}} to 4 for ''d''-elements and to 6 for ''f''-elements.


== Example Calculations using this Tag ==
{{sc|LMAXMIX|Examples|Examples that use this tag}}
{{TAG|Constraining the local magnetic moments}}, {{TAG|Determining the Magnetic Anisotropy}}, {{TAG|Estimation of J magnetic coupling}}, {{TAG|Including the Spin-Orbit Coupling}}, {{TAG|NiO GGA+U}}, {{TAG|NiO LSDA+U}}, {{TAG|Spin-orbit coupling in a Fe monolayer}}, {{TAG|Spin-orbit coupling in a Ni monolayer}}
----
----
[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:PAW]]
[[Category:INCAR]][[Category:PAW]]

Revision as of 10:16, 20 March 2017

LMAXMIX = [integer]
Default: LMAXMIX = 2 

Description: LMAXMIX controls up to which l-quantum number the one-center PAW charge densities are passed through the charge density mixer and written to the CHGCAR file.


Higher l-quantum numbers (l>LMAXMIX) are not handled by the mixer (these components of the one-center charge density are simply set to the value corresponding to the present orbitals). Usually, it is not required to increase LMAXMIX, but the following two cases are exceptions:

  • L(S)DA+U calculations require in many cases an increase of LMAXMIX to 4 for d-electrons (or 6 for f-elements) in order to obtain fast convergence to the groundstate.
  • The CHGCAR file will contain the one-center PAW occupancy matrices up to LMAXMIX. When the CHGCAR file is read and kept fixed in the course of the calculations (ICHARG=11), the results will be necessarily not identical to a selfconsistent run. The deviations will be large for L(S)DA+U calculations. For the calculation of band structures within the L(S)DA+U approach it is strictly required to increase LMAXMIX to 4 for d-elements and to 6 for f-elements.

Examples that use this tag


Contents