[QE-users] c_bands: N eigenvalues not converged

[Dipta Suryya Mahanta]

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 Mahanta
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230512/0bc59d3e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fes2.scf.in
Type: application/octet-stream
Size: 4704 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230512/0bc59d3e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fes2.bands.in
Type: application/octet-stream
Size: 4836 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230512/0bc59d3e/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: fes2.bands.out
Type: application/octet-stream
Size: 13418 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230512/0bc59d3e/attachment-0002.obj>