Change stopping criteria for the SCF cycle
Description
As agreed on the octopus developer's workshop in 2019, the default convergence criteria are updated:
- set
ConvRelDens
to 1e-6 - set
EigensolverTolerance
to 1e-7
Moreover, to make sure the convergence criteria are reached, the SCF loop is terminated only if the convergence criteria are fulfilled twice in subsequent iterations.
News snippet
Change stopping criteria for the SCF cycle: tighter convergence thresholds; have to be fulfilled twice in a row
Checklist
-
I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Closes #166 (closed)
Edited by Martin Lueders