Required inputs
Espen edited this page Feb 25, 2021
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2 revisions
VaspCalculation
:
-
parameters
- We anyway need to create anINCAR
file so requiringparameters
makes sense. Also, if required, user need to submit an empty parameter set and then the user know they run with the default tags. -
kpoints
- We should always require thekpoints
to keep as true to provenance. Users can still use the AiiDA functionality regarding k-spacing etc. -
structure
- We need the structure to execute VASP.