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
fes2.scf.in
Description: Binary data
fes2.bands.in
Description: Binary data
fes2.bands.out
Description: Binary data
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