[Pw_forum] ecutwfc

[Hadi Arefi]

Dear Raha,

I again refer you to Lorenzo's comment to your previous question, however the answer is very clear!!

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of raha khalili
Sent: 26 February 2014 10:30
To: PWSCF Forum
Subject: [Pw_forum] ecutwfc

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<mailto:kh.khalili at stu.umz.ac.ir>

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