[QE-users] [pseudopotential convergence]

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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 goes up. Could this be an issue?
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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