Why "c_bands: 2 eigenvalues not converged" message appears in nscf calculation using Quantum Espresso ?

11 November 2017 1 10K Report

Hello all,

I am trying to get the band structure of a 3x3 phosphorene sheet. In nscf calculation part , I get message written in "out" file which says:

"Band Structure Calculation

Davidson diagonalization with overlap

c_bands: 2 eigenvalues not converged

c_bands: 1 eigenvalues not converged

c_bands: 1 eigenvalues not converged"

I want to know the reason of this message. This message wont come when I tried the same calculation for unit cell.

I am also attaching the out file. Please have a look and if there is any suggestion please let me know.

Mouckhtar Lawan

This is a warning message that can be safely ignored if it is not present in the last steps of self-consistency. If it is still present in the last steps of self-consistency, and if the number of unconverged eigenvector is a significant part of the total, it may signal serious trouble in self-consistency (see next point) or something badly wrong in input data.

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