[Wien] eigenvalue accuracy
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Dec 7 07:38:18 CET 2006
? In terms of scf-convergence:
In the scf file the eigenvalues of the first k-point are listed. Compare
them for the last iterations.
? PW-basis: increase RKmax and continue. Note, you must compare them
relative to EF, since the absolute numbers are meaningless.
> Is it possible to know from a converged calculation, to what accuracy
> individual
> eigenvalues were converged?
>
> Sahu
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