AMIX MAG: Difference between revisions

Latest revision as of 14:14, 17 October 2024

AMIX_MAG = [real]
Default: AMIX_MAG = 1.6

Description: Linear mixing parameter for the magnetization density.

The default mixing parameters for spinpolarized calculations are:

IMIX=4, AMIX=0.4, AMIN=min(0.1,AMIX,AMIX_MAG), BMIX=1.0, AMIX_MAG=1.6, and BMIX_MAG=1.0.

These settings are consistent with an (initial) spin enhancement factor of 4, which is usually a reasonable approximation.

There are only a few other parameter combinations that can be tried if convergence turns out to be very slow. In particular, for slabs, magnetic systems, and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function.^[1] One can therefore try to use the following setting

AMIX     = 0.2
BMIX     = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions

Mind: For spin-polarized calculations the defaults for the mixing parameters AMIX and BMIX are different than for the non-spin-polarized case.

@@ Line 1: / Line 1: @@
-{{TAGDEF|AMIX_MAG|[real]|1.6}}
+{{DISPLAYTITLE:AMIX_MAG}}
+{{TAGDEF|AMIX_MAG|[real]|1.6}}{{DISPLAYTITLE:AMIX_MAG}}
-Description: {{TAG|AMIX_MAG}} linear mixing parameter for the magnetization density.
+Description: Linear mixing parameter for the magnetization density.
 ----
 The default mixing parameters for spinpolarized calculations are:
@@ Line 8: / Line 9: @@
 These settings are consistent with an (initial) spin enhancement factor of 4, which is usually a reasonable approximation.
-There are only a few other parameter combinitions which can be tried, if convergence turns out to be very slow. In particular, for slabs, magnetic systems and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function.<ref name="kerker:prb:81"/> One can therefore try to use the following setting
+There are only a few other parameter combinations that can be tried if convergence turns out to be very slow. In particular, for slabs, magnetic systems, and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function.{{cite|kerker:prb:1981}} One can therefore try to use the following setting
-  {{TAG|AMIX}}     = 0.2
+  {{TAGBL|AMIX}}     = 0.2
-  {{TAG|BMIX}}     = 0.0001 ! almost zero, but 0 will crash some versions
+  {{TAGBL|BMIX}}     = 0.0001 ! almost zero, but 0 will crash some versions
-  {{TAG|AMIX_MAG}} = 0.8
+  AMIX_MAG = 0.8
-  {{TAG|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions
+  {{TAGBL|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions
+{{NB|mind|For spin-polarized calculations the defaults for the mixing parameters {{TAG|AMIX}} and {{TAG|BMIX}} are different than for the non-spin-polarized case.}}
-'''Mind''': For spinpolarized calculations the defaults for the mixing parameters {{TAG|AMIX}} and {{TAG|BMIX}} are different than for the non-spinpolarized case.
+== Related tags and articles ==
-== Related Tags and Sections ==
 {{TAG|IMIX}},
 {{TAG|INIMIX}},
@@ Line 28: / Line 28: @@
 {{TAG|WC}}
-== Examples using this Tag ==
+{{sc|AMIX_MAG|Examples|Examples that use this tag}}
-{{TAG|constraining local magnetic moments}}, {{TAG|NiO}}, {{TAG|NiO LSDA+U}}
-== References ==
-<references>
-<ref name="kerker:prb:81">[http://link.aps.org/doi/10.1103/PhysRevB.23.3082 G. P. Kerker, Phys. Rev. B 23, 3082 (1981).]</ref>
-</references>
-----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Mixing]][[Category:Magnetism]]
+[[Category:INCAR tag]][[Category:Density mixing]][[Category:Magnetism]]