GPAW Convergence Behavior
A talk given by Ansgar Schaefer studying convergence behaviour for rutiles is here (pdf).
General 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 |
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Graphene with vacancy | Felix/JensH | Increase Fermi Temp from 0.1 to 0.2, use cg |
Graphene with vacancy | cpo | change nbands from -10 to -20, MixerDif(beta=0.03, nmaxold=5, weight=50.0) |
Using ASE Interactively
Setup environment variables as follows (assumes csh/tcsh):
Code Block |
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source /afs/slac/g/suncat/gpaw/setupenv
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