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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