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.bezza...@ump.ac.ma> Sent: Friday, June 2, 2023 12:02 PM To: users@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. -----------------------
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