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 anscc
(=section_single_configuration_calculation
). - The last
scc
is almost empty and does not refer to any system or method. - In the second
scc
there 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) underenergy_reference_fermi
.
Edited by Lauri Himanen