Total energy and Fermi energy are different between 6.7MaX and 6.6
I found a slight difference in the total energy and the Fermi energy computed by different versions of QE.
QE version | Total energy (Ry) | Fermi energy (eV) |
---|---|---|
6.5 | -141.83841518 | 13.2371 |
6.6 | -141.83841517 | 13.2371 |
6.7MaX | -141.85072423 | 13.2033 |
The calculation is done with bcc Fe: scf.in, scf.out.6.5, scf.out.6.6 and scf.out.6.7
If I plot the band structures, they agree well with each other up to the Fermi energy shift.
I guess this is not a big problem unless one mix the versions.
Or this might be my compilation problem, so can anyone confirm whether it is intended or not?