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

[Dipta Suryya Mahanta]

Please ignore the previous attachments, these are the proper attachments.
Apologies for the inconvenience caused.
Regards,
Dipta



On Thu, May 11, 2023 at 4:13 PM Dipta Suryya Mahanta <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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