Re: [QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable

[Lorenzo Paulatto]

On 1/30/23 05:46, SPPU/05097P/2021 OYOMO BILL C wrote:


Hello ,

When I run ph. x, it generates 4 q-points, and in the output, I have 
only dyn0, dyn1, dyn3 and dyn4. My request is to suggest a way to go 
out of this problem so that I can obtain all complete 8 q-points from 
the reduced number of q-points. How do I use the  q2qstqr.x executable 
to do this?




In a normal phonon calculation, all the points are generated. Each 
dynamical matrix file contains all the q-point that form a star (i.e. 
more than one, just scroll down). Using q2qstar is only necessary if for 
some reason you only have one q-point, in this case the syntax is


q2qstar.x dynfile

hth




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

[Paolo Giannozzi]

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:


You don't often get email from aiswarya_p21000...@nitc.ac.in. Learn why 
this is important 



__ __

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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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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