Hello, it's very difficult to guess what is wrong in your input if you don't show it. In any case, if you have converged forces and stresses on cut-off(s) and number of k-points/smearing, it might be a good idea to tighten your convergence threshold and reduce the initial trust radius. Maybe your forces and stresses are so loosely converged and your ionic/cell step so big that the system moves to a configuration that is difficult to converge. Or maybe your starting lattice parameter/ionic configuration are very far from equilibrium and the system tries to make a big jump at the beginning. Also, have you tried to start a new scf from the new ionic position?
Please add your affiliation Regards, Matteo Il giorno mer 1 lug 2020 alle ore 13:45 Coralie Khabbaz < [email protected]> ha scritto: > Hello, > > I am doing a relax calculation on my WN (48 atoms) slab. The first step of > scf calculations converged but then the second step didn't converge in 1000 > steps (which was my limit). So, the calculations stopped, and I got many > files (data-file.xml, charge-density.dat, paw.txt, > spin-polarization.dat...) but no output file. If my first scf step > converged doesn't that mean that all of my other scf steps should converge > but need more steps? Or is there a problem in my input file? > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail [email protected] <[email protected]>
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