[QE-users] Convergence not achieved in 'relax' calculation

[Lorenzo Paulatto]

Hello Prasad,

it is the scf calculation that is not convergence, the fact that you are 
doing a "relax" is not relevant in this case. Because you are using 
DFT+U, this is unfortunately often the case. The usual reccomendations 
apply: 
https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION000600200000000000000

Also, you may try to set a reasonable number for electron_maxstep (i.e. 
50) and set scf_must_converge to false, it is possible that once the 
structure is partially relaxed convergence becomes easier.

hth


On 3/20/24 04:32, PRASAD SANKALPA WANNINAYAKA wrote:
> Dear users,
> I am studying the properties of Ilmenite using Quantum Espresso 7.2. I 
> have performed a relax calculation for the ilmenite structure but 
> after 400 iterations convergence is not achieved. I have restarted 
> those calculations again but have not achieved convergence.
>
> I have attached the input file with this mail. Would you be able to 
> advise on the recommended approach to solve this problem?
> output files: 
> https://drive.google.com/drive/folders/1zyTNVXheas--C0sO7Mcnq-WnAPnH7O9j?usp=sharing
>
> Kind regards,
>
> Prasad
>
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Dr. Lorenzo Paulatto
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