[QE-users] [pseudopotential convergence]

[Lorenzo Paulatto]

On 13/11/2024 08:28, 박기명 wrote:
> Dear users,
>
> In order to reduce computational cost, I generated a Te 
> pseudopotential with 5s2 5p4 valence using atomic code and conducted 
> convergence test for FeTe.(I used Fe pseudopotential from pseudo-dojo)
> But as below, total energy tends to oscillating as ecut goesup. Could 
> this be an issue?


Only if it oscillates more that conv_thr

kind regards


> It shows the same pattern as alternating series convergence.
>
> ecut(Ry) total energy (Ry)
> 10 -466.85130800
> 20 -518.23729950
> 30 -537.49773545
> 40 -545.88252183
> 50 -549.27756332
> 60 -550.36699157
> 70 -550.62747228
> 80 -550.66652621
> 90 -550.66985572
> 100 -550.66970192
> 110 -550.66993898
> 120 -550.66982014
> 130 -550.66992940
> 140 -550.66993080
> 150 -550.66990365
> 160 -550.67000330
> 170 -550.66996727
> 180 -550.67002488
> 190 -550.67006554
> 200 -550.67002601
>
> Thank you
>
> Sincerely,
> Gimyung Park
> Yonsei University
>
>
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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