Wrong ionic ΔΕ - Registered User

[mariagia@kth.se]

Hello! I am using the compiled 6.2.1 version of vasp and I have noticed that it gives me wrong ΔΕ display, in ionic steps. So, even my ionic steps
are the same: E0=-2205.3267 eV for 10 continuous steps, the ΔΕ=-0.018511, which is not true. Do you know why I have this problem, or have you dealt with this issue?

[alexey.tal]

Dear mariagia,

Could you please provide all relevant input and output files for your calculations according to the forum guidelines?

Best regards,
Alexey

[mariagia@kth.se]

Dear Alexey,

here you can find the most important files.

I couldn't upload the OUTCAR because it's too big. If you need it though, let me know.

[alexey.tal]

The dE here is calculated as entropy multiplied by smearing \(\sigma\). You can see the description of the OSZICAR output on our wiki.