LMAXMIX: Difference between revisions
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*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 == | |||
{{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 15:19, 15 February 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.
Example Calculations using this Tag
NiO LSDA+U, Spin-orbit coupling in a Fe monolayer, Spin-orbit coupling in a Ni monolayer