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[Hari Paudyal]

Hi Peshal,

You can play with the following four parameters; cut off (ecutwfc and hence
ecutrho),  conv_thr,  k mesh, and mixing_beta. Usually, I ignore this
warning and should not cause a problem if it is not present in the last
step of the scf calculation.

Best,
Hari Paudyal

On Thu, Nov 12, 2020 at 3:28 PM Peshal Karki <karkipeshal at gmail.com> wrote:

> Hello,
> I was doing an nscf calculation after getting  a smooth output from scf
> calculation of cubic CsPbI3 structure. But I encountered an error in the
> output file of nscf calculation as below.
>
>      Error in routine c_bands (1):
>      too many bands are not converged
>
> Then I tried increasing ecutwfc value and decreasing conv_thr but it did
> not help. Then I changed the diagonalization from 'david' to 'cg'. Though
> it finished the nscf calculation and showed the Fermi energy but still many
> lines in output saying
>
>  c_bands:  2 eigenvalues not converged
>      c_bands:  3 eigenvalues not converged
>      c_bands:  3 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>      c_bands:  4 eigenvalues not converged
>      c_bands:  2 eigenvalues not converged
>
> Please help me. What should I do ?
> I have attached the nscf input file with cg diagonalisation.
>
> Thank you.
>
> With regards
> Peshal Karki
>
>
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