[QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged

[Dipta Suryya Mahanta]

Dear Sir,
The first attachments were of 12 atoms (which ran good), but the
attachments in the second mail are of 96 atoms in which the error is there
in the 'fes2.bands.out' file.
Thank you for your reply Sir. But I am still stuck at the error, I really
don't know why the eigenvalues are not converged. If anyone could help me
with this?
Regards,
Dipta

On Sat, May 13, 2023 at 1:40 PM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On 12/05/2023 10:40, Dipta Suryya Mahanta via users wrote:
>
> > Please ignore the previous attachments, these are the proper
> > attachments.
>
> they aren't any more informative than the previous ones: the output of
> the band calculations is incomplete and no error message is reported.
> They aren't any more correct either: ALL data of a band calculation
> should be EXACTLY the same as for the previous scf run, EXCEPT a few
> ones: number of bands, list of k-points, type of calculation,
> convergence threshold.
>
> Note that a band calculations does not take much less time per k-point
> than the scf calculation. You have 75 k-points in the band calculation,
> 4 in the scf calculation, expect that the band calculatiopn takes 10 to
> 20 times more than the scf one.
>
> Paolo
>
> > Apologies for the inconvenience caused.
> > Regards,
> > Dipta
> >
> >
> > On Thu, May 11, 2023 at 4:13 PM Dipta Suryya Mahanta
> > <p22ph007 at nitm.ac.in <mailto:p22ph007 at nitm.ac.in>> wrote:
> >
> >     Hello Everyone,
> >     *This has been almost 3 months since I'm stuck at one error only!
> >     *With 12 atoms (one unit cell) of FeS2, the bands calculation runs
> >     good, but with 96 atoms, it shows the following error EVERYTIME:
> >     (1st scf, then bands calculation)
> >     bands output:
> >
> >     ....
> >     Band Structure Calculation
> >           Davidson diagonalization with overlap
> >           c_bands:  5 eigenvalues not converged
> >           c_bands:  4 eigenvalues not converged
> >           c_bands:  1 eigenvalues not converged
> >           c_bands:  4 eigenvalues not converged
> >           ........
> >     After this, the program doesn't calculate the band structure even if
> >     it shows JOB DONE. The faulty band structure is attached herewith. I
> >     have also given all the inputs and output files.
> >
> >     KINDLY PLEASE help me or enlighten me to solve this error. I will be
> >     greatly indebted to you. Thank you.
> >
> >     *Regards,*
> >     Dipta S Mahanta
> >
> >
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
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