[Pw_forum] ecutwfc

[Bertrand SITAMTZE]

Dear Khadije,

Usually, for US pseudopotentials, the charge density cutoff is 6 to 12 times the wavefunctions cutoff. 
The final value to be considered being dictated by the hardest pseudopotential in your list. For your Au pseudopotential, you should use something like ecutrho=14*ecutwfc which will be CPU consuming because the other pseudopotentials require less.
Therefore, either you use such value for ecutrho, or you search for another pseudopotentials for C and Au. Whatever the case, a convergence test is welcomed!

Bertrand

 
******CURRENT ADDRESS
IMMM, UMR CNRS 6283
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              Bertrand.Sitamtze at univ-lemans.fr
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Le Mercredi 26 février 2014 12h00, raha khalili <khadije.khalili at gmail.com> a écrit :
 
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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