[QE-users] Problem with convergence

[imane BEZZAOUI]

Dear Iurri,

I used v.6.6

 ex.in
<https://drive.google.com/file/d/1IoBrFGbtmKBYjh8AiPQ2Li5WaCty9pUe/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.*
*-----------------------*


Le ven. 2 juin 2023 à 12:46, Iurii TIMROV <iurii.timrov at epfl.ch> a écrit :

> 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
>
>
>  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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