GPAW Convergence Behavior
A talk given by Ansgar Schaefer studying convergence behaviour for rutiles is here (pdf).
Suggestions for helping GPAW convergence are here.
A discussion and suggestions for converging some simple systems can be found here.
Other convergence experience:
System | Who | Action |
|---|---|---|
Graphene with vacancy | Felix/JensH | Increase Fermi Temp from 0.1 to 0.2 |
Using ASE Interactively
Setup environment variables as follows (assumes csh/tcsh):
| Code Block |
|---|
source /afs/slac/g/suncat/gpaw/setupenv
|