[Pw_forum] (no subject)

[Eyvaz Isaev]

Hi,

As far as I know it means that in zhegvx.f90 or
zhegv.f90 from the LAPACK library some eigenvalues are
not converged with a given (mashine-dependent)
precision.

You can try other methods for diagonalization (diis or
cg), but they are slower.

Bests,
Eyvaz.


--- Raghani Pushpa <pushpa at jncasr.ac.in> wrote:
> dear users,
> i was doing the phonon calculations on bulk ga at
> gamma point, there are
> 12 filled bands and i was using a degauss of 0.02
> Ry, so i kept nbnd as
> 22. after doing the selfconsistent calculation when
> i do the nscf
> calculation, it gives the following error
> 
>      Band Structure Calculation
>      Davidson diagonalization (with overlap)
>    WARNING:    11 eigenvalues not converged
>    WARNING:    16 eigenvalues not converged
>    WARNING:     6 eigenvalues not converged
>    WARNING:     8 eigenvalues not converged
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cdiaghg : error #       130
>      info =/= 0
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 
> the structure of the bulk ga is all correct, i have
> checked the  bulk
> modulus etc. with the previous calculations. could
> you tell me why am i
> getting this error and how to solve the problem?
> 
> pushpa
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