[Pw_forum] pseudopotential generation warning: wfc 5 2 not converged

[Paolo Giannozzi]

On Jan 18, 2011, at 2:28 , Fen Hong wrote:

>  warning: wfc  5 2 not converged
>  warning: wfc  5 1 not converged
>  warning: wfc  4 3 not converged
>  warning: wfc  5 2 not converged
>  warning: wfc  6 0 not converged
>  warning: wfc  6 1 not converged
> How can I fix this problem?

it is not a problem. In the initial stages of self-consistency, it may
happen that one or a few orbitals do not converge (the code cannot
locate with sufficient accuracy their energy). Often as self-consistency
proceeds this doesn't happen any longer. Look at the line in the output:
      eps = 3.2E-16  iter = 36
This tells you that scf has converged. If energy levels are negative
and wavefunctions are sufficiently localized, you can safely forget
about those  messages.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222