[Pw_forum] ecutwfc

[raha khalili]

Daer PW users

I'm doing calculations on a system consist of 5 atoms. In their *ultrasoft
pseudopotential* files are suggested different minimum ecutwfc and ecutrho.
S: Suggested minimum cutoff for wavefunctions:  18. Ry
    Suggested minimum cutoff for charge density:  77. Ry

N: Suggested minimum cutoff for wavefunctions:  39. Ry
    Suggested minimum cutoff for charge density: 263. Ry

H: Suggested minimum cutoff for wavefunctions:  46. Ry
    Suggested minimum cutoff for charge density: 221. Ry

C: Suggested minimum cutoff for wavefunctions:  37. Ry
    Suggested minimum cutoff for charge density: 317. Ry

Au: Suggested minimum cutoff for wavefunctions:  27. Ry
    Suggested minimum cutoff for charge density: 391. Ry

What is the best ecutwfc and ecutrho for such system?
Best Regards
-- 
Khadije Khalili
Ph.D Student of Solid-State Physics
Department of Physics
University of Mazandaran
Babolsar, Iran
kh.khalili at stu.umz.ac.ir
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