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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).

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