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Total electronic energy
Posted: Wed Jan 26, 2022 9:44 am
by 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
Re: Total electronic energy
Posted: Thu Jan 27, 2022 1:17 pm
by 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
Re: Total electronic energy
Posted: Thu Feb 10, 2022 8:43 am
by 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
Re: Total electronic energy
Posted: Thu Feb 10, 2022 2:23 pm
by alexey.tal
The core electron energies can be found in POTCAR files after the line 'Atomic configuration'.
Re: Total electronic energy
Posted: Thu Feb 10, 2022 3:22 pm
by Robert
Excellent! I really appreciate your help!
Best regards,
Robert