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.* > *-----------------------* >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users