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.tim...@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.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 > > > 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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