EXCITING: Issues with GW calculations
The Archive output for GW
exciting calculations is very confusing. An example can be found at: https://repository.nomad-coe.eu/app/gui/entry/id/0w6CbOiCRg2sqWzTjO1Bew/kUqd_BDKGmTWhJcbvy_puqwA9vbi There are several weird things:
- There are three
section_methods, only one of which is referred to in an
- The last
sccis almost empty and does not refer to any system or method.
- In the second
sccthere are two section_k_bands, the first of which contains only energies, no k points or labels.
- The Fermi energy is reported under metainfo
gw_fermi_energy. This value should be stored (also) under