[QE-users] Problem with convergence

[imane BEZZAOUI]

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


 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/20230602/7ee3cbba/attachment.html>