[QE-users] How to solve Error in routine C_bands Too many bands are not converged?

AISWARYA CHANDRAN aiswarya_p210006cy at nitc.ac.in
Mon Jan 30 08:00:47 CET 2023


I am doing the optimization of a system of 51 atoms containing two dfferent
types of atoms C and N using M06 functional.I used the ONCV pseudo
potential for both C_ONCV_PBE-1.0.UPF and  N_ONCV_PBE- 1.0  .UPF   for C
and N respectively.But I am getting an output with the error :

*Error in routine C_bands*
*Too many bands are not converged*


I changed the pseudo potential for C and N as C_ONCV_PBE-1.2.UPF and
N_ONCV_PBE- 1.2.UPF  . Again it shows the same error

*Error in routine C_bands*
*Too many bands are not converged*

What is the reason behind the problem.How can I solve this ?
Thanks in advance
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230130/8daed9dc/attachment.html>


More information about the users mailing list