How about a good ol’ plot of the energy bands? SB > On 10 Aug 2018, at 16:44, Chandler Bennett <[email protected]> wrote: > > Possibly it is being predicted as metallic, yes. What is the best/fastest > strategy to confirm this in QE? > > On Fri, Aug 10, 2018 at 10:41 AM Stefano Baroni <[email protected] > <mailto:[email protected]>> wrote: > Most likely because they are exceedingly large. are you sure that your system > is an insulator? (both in Nature and in DFT!) — Stefano > >> On 10 Aug 2018, at 15:58, Chandler Bennett <[email protected] >> <mailto:[email protected]>> wrote: >> >> I am attempting to run ph.x on a converged scf calculation (geometry taken >> from a converged vc-relax run). >> >> However, for the dielectric tensor, I see the following >> >> ************************ 1.615397406741 -0.000000000000 >> 1.211548055056************************ -0.000000000139 >> 0.000000000121 0.000000000209 291.291652303297 >> >> Can someone help me understand why some of the matrix elements are not being >> printed correctly? >> >> >> -- >> >> Chandler Bennett >> NCSU Department of Physics >> Partners III Building, Rm 133 >> Phone: (919) 291-6597 >> [email protected] <mailto:[email protected]> >> >> _______________________________________________ >> users mailing list >> [email protected] <mailto:[email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users> > — > Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me > <http://stefano.baroni.me/>, stefanobaroni (Skype) > > And aren’t we all tired of those who claim to know the answer to life, death > and the creation being so […] sensitive about their knowledge? [Stephen Fry] > > > > > > _______________________________________________ > users mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > > -- > > Chandler Bennett > NCSU Department of Physics > Partners III Building, Rm 133 > Phone: (919) 291-6597 > [email protected] <mailto:[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
— Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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