Try the parameters from this, and report? https://www.materialscloud.org/work/tools/qeinputgenerator
130Ry seems excessive, and difficult to say without knowing the other parameters of the run Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 7 Aug 2022, at 21:03, Elio Physics <elio-phys...@live.com> wrote: > > > Dear QE users, > > I am trying to perform some molecular dynamics (MD) calculations on some 2D > system I am working on. The unit cell has two atoms per unit cell. I have > created a 3x3x1 supercell (18 atoms) , which will be the target of the MD > job. > However, whatever I do, I keep on getting the famous 'too many bands not > converged..' error, with the code crashing instantly afterwards. I know that > this problem has been reported before. I have tried the suggested remedies: > > My ecutwfc is already high (130Ry). > I have decreased the conv_thr to 10^(-10). > Neither solution seems to resolve the issue. Note that , if I use the unit > cell (of two atoms) to perform the MD, the code works perfectly fine. > However, it is important to perform the MD on a supercell of the material. > > Any other suggestions? my version is QE-6.7 > > Regards and thanks in advance > > Elio Moujaess > Adjunct professor > Federal University of Rondonia > Brazil > > > > > _______________________________________________ > 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
_______________________________________________ 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
