Re: [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#SECTION000600200


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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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
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[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

-- 


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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  | TAMIL 



relax.in
Description: Binary data
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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
___
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