You should first of all verify whether you have the same error with PBE.
If so, there might be a problem in your structure; if not, it might be a
problem with M06, which if I remember correctly is a meta-GGA
functional. Meta-GGA functionals often produce numerical instabilities.
Paolo
On 1/30/23 08:00, AISWARYA CHANDRAN wrote:
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__ __
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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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