[Pw_forum] About ecutwfc and ecutrho again

[Stefano Baroni]

the largest - as a home assignment, please take half an hour to think  
about this and provide us with an explanation. SB

On Dec 21, 2007, at 4:39 AM, Huiqun Zhou wrote:

> Dear PWscfers,
>
> I'm creating and testing pseudopotentials for severval
> elements myself. I plotted the E-ecutwfc graphs for
> each element, in which the ecutwfc was ranging from 20
> to 60 with increament of 5 Ry and ecutrho was set to 600.
> If take 1 mRy as convergence criterion, I find that the
> total energy for some elements will be convergent at
> ecutwfc = 35 Ry while some are around ecutwfc = 55 Ry.
>
> If the material I'm interested in is comprised from elements
> with both lower and higher ecutwfc, what ecutwfc should I
> set for the material, the higher one, the higher one plus
> alpha, or a compromise between the lower and higher?
>
> Thnaks!
>
>
> Dr. Huiqun Zhou
> @Earth Sciences, Nanjing University, China
>
>
>
>
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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