16 November 2022 2 4K Report

Hello Everyone,

I am able to sucessfully run scf.in using pw.x but while proceeding for the calculations to be done using thermo_pw.x the following errors occur.

Error in routine c_bands (1):successfully

too many bands are not converged

I have already tried increasing ecut, ecutrho, decreasing conv_thr, reducing mixing beta, reducing k points and pseudopotential too.

but none of them are helpful to fix the issue.

Someone who has faced this error in thermo_pw please guide,

Thanks,

Dr. Abhinav Nag

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