AMIN: Difference between revisions

Revision as of 17:17, 1 April 2022

AMIN = [real]
Default: AMIN = min(0.1,AMIX,AMIX_MAG)

Description: AMIN specifies the minimal mixing parameter in Kerker's initial approximation^[1] to the charge-dielectric function used in the Broyden^[2]^[3]/Pulay^[4] mixing scheme (IMIX=4, INIMIX=1).

Kerker's initial approximation^[1] for the charge-dielectric function is given by

A\times \min \left({\frac {G^{2}}{G^{2}+B^{2}}},A_{\rm {min}}\right),

where $A$ =AMIX, $B$ =BMIX, and $A_{\rm {min}}$ =AMIN.

References

Contents

[kerker:prb:1981-1] G. P. Kerker, Efficient iteration scheme for self-consistent pseudopotential calculations, Phys. Rev. B 23, 3082 (1981).

[bluegel:phd:1988-2] S. Blügel, PhD Thesis, RWTH Aachen (1988).

[johnson:prb:1988-3] D. D. Johnson, Phys. Rev. B 38, 12807 (1988)

[pulay:cpl:1980-4] P. Pulay, Chem. Phys. Lett. 73, 393 (1980).

[1]

[2]

[3]

[4]

@@ Line 1: / Line 1: @@
 {{TAGDEF|AMIN|[real]|min(0.1,{{TAG|AMIX}},{{TAG|AMIX_MAG}})}}
-Description: {{TAG|AMIN}} specifies the minimal mixing parameter in Kerker's initial approximation{{cite|kerker:prb:1981}} to the charge dielectric function used in the Broyden{{Cite|bluegel:phd:1988}}{{cite|johnson:prb:1988}}/Pulay{{cite|pulay:cpl:1980}} mixing scheme ({{TAG|IMIX}}=4, {{TAG|INIMIX}}=1).
+Description: {{TAG|AMIN}} specifies the minimal mixing parameter in Kerker's initial approximation{{cite|kerker:prb:1981}} to the charge-dielectric function used in the Broyden{{Cite|bluegel:phd:1988}}{{cite|johnson:prb:1988}}/Pulay{{cite|pulay:cpl:1980}} mixing scheme ({{TAG|IMIX}}=4, {{TAG|INIMIX}}=1).
 ----
-Kerker's initial approximation{{cite|kerker:prb:1981}} for the charge dielectric function is given by
+Kerker's initial approximation{{cite|kerker:prb:1981}} for the charge-dielectric function is given by
-:<math>A\times\min\left(\frac{G^2}{G^2+B^2},A_{\rm min}\right)</math>
+:<math>A\times\min\left(\frac{G^2}{G^2+B^2},A_{\rm min}\right),</math>
 where <math>A</math>={{TAG|AMIX}}, <math>B</math>={{TAG|BMIX}}, and <math>A_{\rm min}</math>={{TAG|AMIN}}.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|IMIX}},
 {{TAG|INIMIX}},
@@ Line 22: / Line 22: @@
 == References ==
-----
 [[The_VASP_Manual|Contents]]
 [[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density Mixing]]