Non-variational SCF energies

Chris E christoph... at
Tue Jan 14 16:29:33 UTC 2014

Marcella and Ari,

Thank you for the information. I have already tried tightening the EPS_SCF 
cutoff but not the EPS_DEFAULT. I will try that as well. 
Maybe I should review my DFT books to find this, but its worth asking: if 
tightened cutoffs produce the same results, is the higher energy calculated 
earlier in the SCF run a false energy due to mixing? Or does the mixing 
simply allow the energy to be non-variational? 

Thanks again,

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