[Wien] Iterative diagonalization in SCF cycles

msoumeli at physics.auth.gr msoumeli at physics.auth.gr
Thu Mar 18 20:50:34 CET 2010


If i do a full diagonalization after the iterative one will it  
continue from the previous calculation?
Will it converge easier or will it be the same time consuming as before?
Or perhaps you mean do at the end a full diagonalization with fewer  
itterations?

My question is if iterative diagonalization compared to full  
diagonalization hides information from the ELNES spectra that I study  
afterwords.

Thank you for your reply.

M.Soumelidou




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