[QE-users] "c_bands: 1 eigenvalues not converged" in 'vc_relax'

Dr. Pabitra Mandal pabitram.sosci at wbnsou.ac.in
Tue Aug 15 12:03:49 CEST 2023


Dear all,
I am doing a 'vc_relax' calculation of GaN.
Getting the following message several times in the output file although the
calculation is continuing:
------
 iteration # 11     ecut=   100.00 Ry     beta= 0.10
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.58E-05,  avg # of iterations = 16.8
-------

Please tell me
1. how much serious is this message and
2. how to get rid of this message?

Regards,
Pabitra Mandal
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