[QE-users] Problem with convergence

[Iurii TIMROV]

Dear Imane BEZZAOUI,


Please provide all the input and output files (via e.g. Google Drive), specify which version of QE do you use, etc. etc. (check posting guidelines): https://www.quantum-espresso.org/users-forum/


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334


________________________________
From: imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
Sent: Friday, June 2, 2023 12:02 PM
To: users at lists.quantum-espresso.org; Iurii TIMROV
Subject: Problem with convergence

Dear QE Developers,

I want to calculate the exchange parameter between Two adatoms using the self-consistent method that way I used DFT+U, I have already used this method with other structures but now I have a problem with convergence I tried changing conv_thr, mixing_beta, and ecutwfc but didn't work this my input file


[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] ex.in<https://drive.google.com/file/d/130WdaatK1Vo97FK0MEci60IjVIDu-I9p/view?usp=drive_web>


-----------------------
Imane BEZZAOUI PhD Student
-----------------------
Laboratory of Industrial Engineering and Seismic Engineering.
National School of Applied Science.
University Mohammed First Oujda, Morocco.
-----------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230602/1e66cc56/attachment.html>