AMIN: Difference between revisions

Latest revision as of 14:08, 17 October 2024

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

[math]\displaystyle{ \max\left(\frac{AG^2}{G^2+B^2},A_{\rm min}\right), }[/math]

where [math]\displaystyle{ A }[/math]=AMIX, [math]\displaystyle{ B }[/math]=BMIX, and [math]\displaystyle{ A_{\rm min} }[/math]=AMIN.

References

[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<ref name="kerker:prb:81"/> initial approximation to the charge dielectric function used in the Broyden<ref name="bluegel:thesis:88"/><ref name="johnson:prb:88"/>/Pulay<ref name="pulay:cpl:80"/> 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<ref name="kerker:prb:81"/> initial approximation 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>\max\left(\frac{AG^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 21: / Line 21: @@
 == 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>
-<ref name="bluegel:thesis:88">S. Blügel, PhD Thesis, RWTH Aachen (1988).</ref>
-<ref name="johnson:prb:88">[http://link.aps.org/doi/10.1103/PhysRevB.38.12807 D. D. Johnson, Phys. Rev. B38, 12807 (1988).]</ref>
-<ref name="pulay:cpl:80">[http://dx.doi.org/10.1016/0009-2614(80)80396-4 P. Pulay, Chem. Phys. Lett. 73, 393 (1980).]</ref>
-</references>
-----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Charge Mixing]]
+[[Category:INCAR tag]][[Category:Density mixing]]