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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