MIXPRE

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).

Related tags and articles

IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, WC

Examples that use this tag

---