Initially it was 1e-8 but nscf calculation was crashing. So I searched for a solution and in ResearchGate I found that in order to solve this I need to decrease conv threshold or increase ecutwfc. That is why I increased it to such high values gradually. But didn’t have any luck.
On Thursday, May 14, 2020, Stefano de Gironcoli <[email protected]> wrote: > do you really need conv_thr=1e-20 ? > > stefano > On 14/05/20 09:18, Fariba Islam wrote: > > Dear all, > My conv_thr=1e-20 and ecutwfc=200 ecutrho=800 > My nscf calculation is crashing with the error > > task # 10 > from c_bands : error # 1 > too many bands are not converged > > How can I solve? From suggestions found online, I have reduced the > threshold and increased ecutwfc and ecutrho. > Regards > Fariba Islam > Bangladesh University of Engineering and Technology > > _______________________________________________ > 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 > >
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