Dear All,
I have done Convergence test for my system, The plot of Total energy against Energy Cutoff is as attached file below.here i am confusing that which value i sould take as correct Energy Cuttoff??? please help me in this case.
Thanks in advance.
Anji Babu
The problema is like discharge in a capacitor. Plot Diff. Tot.Energy vs Energy Cutoff then you will find your own answer
I don't really understand what kind of Convergence are you looking for...(Etot between Cutoff) (Etot between ECutoff). In your posted graph you can see that the value of Etot doesn't change significantly for a ECutoff greater than 800-900 (This depends on the accuracy required by the calculation) then you do not need to take a greater value of ECutoff for your calculation , the result will be always the same.
According to your plot I would consider the value of 500eV. My question is - how did you generate the data for the plot - a series of single point calculations of the same system with increasing cutoff value? If so - I would recommend to use 500 eV.
Dear all,
For the Same results, i have plot Deference in Total Energy against Cutoff energy, then i got plot like this. According to below picture I am expecting 600eV is the correct Cut-off Energy. Is it Right????????
Thank you in advance
Anjibabu K
The accuracy of DFT is ~0.01eV. Both graphs show that the difference in energy between 500eV and 600 eV is insignificant, so I would use 500eV.
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