[Pw_forum] c_bands: eigenvalues not converged (GIPAW)

[Kucukbenli Emine]

Hi Jarkko

>
> But I am still getting results of different contributions. I am
> wondering that are those results reliable? In the scf calculation I
> do get such messages also that c_bands eigen values not converged but
> not in the end.
>

This might be a typical case of  "c_bands: N eigenvalues not converged" , only that in GIPAW, there is no self consistency, so you can rule out some reasons of why it is happening.

One thing i do to understand if it is something about gipaw.x or pw.x, is to increase the threshold to the same of the gipaw calculation, (1d-14 in your case) in the pw run and see if one is really in the "noise range" of the calculation due to cutoffs/pseudos/XC.
Works well for me, especially for small systems.

Possible reasons of this warning has been discussed many, many times in this forum so i will skip.
But if it is a GIPAW specific problem, for example if the pw calculation is done with a setting that GIPAW doesnt understand therefore cannot solve the correct hamiltonian the wavefunctions are read for, (I think this was happening for the isolated system corrections like martyna-tuckermann )
then please write again and we can discuss more in detail.

ciao
emine kucukbenli, postdoc, theos, epfl, switzerland
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