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

[PRASAD SANKALPA WANNINAYAKA]

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

-- 


The information of this email is
confidential. If you have received it by 
error, please inform us by email and
then delete the message. It is illegal 
to disclose the contents of this message
to anyone. The integrity or 
security of this email cannot be guaranteed over
the Internet.  Therefore, 
the
sender/university will not be responsible for any damage caused by this 
email.

SINHALA <https://cmb.ac.lk/email-policy/sinhala#disclaimer> | TAMIL 
<https://cmb.ac.lk/email-policy/tamil#disclaimer>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240320/d4f02123/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.in
Type: application/octet-stream
Size: 3174 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240320/d4f02123/attachment.obj>