Hi, Try reducing alpha_mix(1) to 0.1 and increase nmix_ph to 8, that should solve the problem if your structure is well relaxed.
Abiodun Odusanya Graduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411 On Mon, Jun 26, 2023, 3:42 PM Esmaeili via users < [email protected]> wrote: > ​Dear developers, > I'm using qe-7.1. To obtain convergence using pH.x, I increased maxster > in phonon/PH/phcom.f90 from 100 to 250 but the run is also terminating at > 100 iteration without convergence! > I repeated maxster adjusting several times but the number of iterations > doesn't increase. > Would you please let me know how can I increase the number of iteration in > pH.x? > > Yours Sincerely, > Asghar > _______________________________________________ > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
