Dear ELK users,

For one of my calculations, the code is keeping running even the self-consistency has

achieved. Here is the variation of total energies from the INFO.OUT for the last tens

iterations before I killed the job:

…..

…..

Absolute change in total energy (target) : 0.1532493625E-03 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.2901032567E-03 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.8126953617E-06 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.5617889110E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.5063213757E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.8587929187E-05 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.2882082481E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.1258071279E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.1337088179E-05 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.1337405411E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.2738874173E-05 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.1956016058E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.6740447134E-06 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.3041911987E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.2724811202E-04 ( 0.1000000000E-03)

Absolute change in total energy (target) : 0.1746026101E-04 ( 0.1000000000E-03)

It seems that all the other quantities are also converged, e.g., magnetic moments.

Could you please tell me how to fix it?

Thank you very much!

Regards

Hongbin