Fariba: luck is no substitute for practice & understanding. > On 14 May 2020, at 16:34, Fariba Islam <ezq...@gmail.com> wrote: > > 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 <degir...@sissa.it > <mailto:degir...@sissa.it>> 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 >> <http://www.max-centre.eu/quantum-espresso>) >> users mailing list users@lists.quantum-espresso.org >> <mailto:users@lists.quantum-espresso.org> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users>_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
— Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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