...
GPAW Convergence Behavior
5/1/2013: Jun Yan reports better convergence behavior with a new version of gpaw (v40/v41) that has an improved eigensolver. Use code like this:
Code Block |
---|
from gpaw.eigensolvers.rmm_diis_new import RMM_DIIS_new
calc = GPAW(?...,eigensolver=RMM_DIIS_new(niter=6),...)
|
A talk given by Ansgar Schaefer studying convergence behaviour for rutiles is here (pdf).
...