Sir, The SCF calculation when relaxing the WS2 system is not converging even in 200 steps.
I am attaching the output file. Thank you Ankit Sirohi On Sun, Oct 6, 2019 at 3:27 PM Lorenzo Paulatto <[email protected]> wrote: > is it the scf or the relax that is not converging? > > bests > > On 10/6/19 6:55 AM, Ankit Sirohi wrote: > > Dear QE users, > > > > I am trying to relax WS2 in quantum espresso (QE) by taking elongated > > cell along c-axis to decouple the periodic images. But the calculations > > are not converging. > > The same is happening when I am trying to relax MoTe2 (Molybdenum > > ditelluride). > > > > The calculations are converging when I am not taking elongated along > > c-axis. > > > > I am attaching the input file with the mail. Please help me in this > regard. > > > > Thank you, > > Ankit Sirohi > > > > > > > > > > _______________________________________________ > > 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 > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > 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 >
WS23.out
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