[Pw_forum] problem in nscf cal

[Manu Hegde]

please post your input as well!


On Fri, Jan 31, 2014 at 1:40 PM, ehsan targholi <targholi at gmail.com> wrote:

> hi
> Quantum espresso users
> i have been calculate nscf calculation for graphene with 8 atom.
> i use this method for this calculation : relax -> scf -> nscf ->dos
> and in scf calculation i use atomic position & cell_parameter from relax
> output.
> but nscf calculation give this message:
>
>      Band Structure Calculation
>      Davidson diagonalization with overlap
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>      c_bands:  1 eigenvalues not converged
>
> i am worry about eigenvalues not converged. is it important this message?
> or i could ignore ?
> pleas guide me
>
>
> best regard
>
> Ehsan Targholi
> graduate student of chemistry department of iust
>
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