I could manage it by playing with ecutwfc and ecutfock. Regards Bhamu
On Mon, Aug 19, 2019 at 1:32 PM Dr. K. C. Bhamu <[email protected]> wrote: > Dear Experts, > I am running GAUPBE calculations for a FCC binary scalar relativistic case > with latest version of QE with mkl-2015 on a cluster with pseudo-dojo PPs > and SG15 ONCV. > K_POINTS {automatic} > X X X 0 0 0 (X=12, 15). > taking converged value of ecutwfc (4meV). Beyond this criteria I am facing > memory issue. > > I am getting the dexx is negative error: > Error in routine electrons (1): > dexx is negative! Check that exxdiv_treatment is appropriate for the > system, or ecutfock may be too low > > I would like to mention two case where I encounter this error: > 1. > k_POINTS > 12 12 12 0 0 0 > nqx=1,2,3,6 finished well but error was occurred with nqx=4. > 2. > k_POINTS > 15 15 15 0 0 0 > nqx=1,5 finished well but error was occurred with nqx=3. > > I have looked over all the available threads on this forum and trying to > overcome this error. > > To dig into the available options I would like to ask about input > variables of gaupbe. > > 1. exxdiv_treatment: as per pw.x input descriptions it should be none but > the error says "exxdiv_treatment" ? > Can we use other approach to be used for treating the Coulomb potential > divergencies? I am afraid of using option other than none as the other > options are suggested for supercells. > > 2. By default ecutvcut is 0.0. > Can we vary this ecutvcut with gaupbe? if yes then what is the approximate > range? > > > regards > Bhamu > > >
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