MIXPRE: Difference between revisions

Revision as of 14:46, 8 April 2022

MIXPRE = 0 | 1 | 2 | 3
Default: MIXPRE = 1

Description: MIXPRE specifies the metric in the Broyden mixing scheme(IMIX=4).

MIXPRE=0

No preconditioning, metric=1

MIXPRE=1

"Inverse Kerker" metric with automatically determined BMIX (determined in such a way that the variation of the preconditioning weights covers a range of a factor 20)

MIXPRE=2

"Inverse Kerker" metric with automatically determined BMIX (determined in such a way that the variation of the preconditioning weights covers a range of a factor 200)

MIXPRE=3 (implemented for test purposes; not recommended)

"Inverse Kerker" metric with BMIX from INCAR, the weights for the metric are given by

P\left(G\right)=1+\frac{B^2}{G^2}

with

B

=BMIX.

The preconditioning is done only on the total charge density (i.e. up+down component) and not on the magnetization charge density (i.e. up-down component). In our experience, the introduction of a metric always improves the convergence speed. The best choice is MIXPRE=1 (i.e. the default).

@@ Line 14: / Line 14: @@
 :with <math>B</math>={{TAG|BMIX}}.
-The preconditioning is done only on the total charge density (i.e. up+down component) and not on the magnetization charge density (i.e. up-down component). Up to now we have found that introduction of a metric always improves the convergence speed. The best choice is {{TAG|MIXPRE}}=1 (i.e. the default).
+The preconditioning is done only on the total charge density (i.e. up+down component) and not on the magnetization charge density (i.e. up-down component). In our experience, the introduction of a metric always improves the convergence speed. The best choice is {{TAG|MIXPRE}}=1 (i.e. the default).
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|IMIX}},
 {{TAG|INIMIX}},
@@ Line 29: / Line 29: @@
 {{sc|MIXPRE|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Mixing]]
+[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]]