Total electronic energy

[Robert]

Hallo,
for the thermodynamic model we use, I need the total electronic energies of the systems under consideration,
including all the core electrons which are treated by the PAW method. How can I get these values?

Many thanks in advance,
Robert

[alexey.tal]

Hi Robert,

The core electron energies can be found in the corresponding POTCAR files. Is it what you are looking for?


Best,
Alexey

[Robert]

Dear Alexey, thanks a lot!

Could you point me at the exact place where in the POTCAR file the core energies are listed, because there are
several data sets with the caption core...

Best regards and many thanks for your help,
Robert

[alexey.tal]

The core electron energies can be found in POTCAR files after the line 'Atomic configuration'.

[Robert]

Excellent! I really appreciate your help!

Best regards,
Robert