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 |
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