I am writing about the output of the total energy in the OASIS gui or API in comparison to the original aims.out file.
I do not think that the value for the total energy shown in the OASIS gui corresponds to the last or second to last energy value in the aims.out.
For example I am looking at entry '0C4K1Gwxg5dhodnakzQQH8zQr621' at our SOL OASIS.
It is a structure optimization calculation.
In the OASIS gui to get the converged result I go to the result of the last calculation and last scf iteration which is
-8.3023794014529279E6 eV.
The final value outputed by FHI-aims for the Total energy is -8302378.868740066 eV.
So there is a difference of approx. 0.53 eV between the values.
For another entry 'GsGZJ-fIBScL__yWdZDYE5xM2g3-' I get a difference of approximately 0.35 eV between OASIS gui and aims.out.
