Re: [QE-users] Issue with MPIRUN when executing pw.x script

I solved the problem, it was just that I did not download libopenmpi-dev. Thanks for the reply Sincerely Aziz Fall On Fri, Aug 10, 2018 at 2:54 AM, Pietro Delugas wrote: > Dear Aziz > > is seems to be the typical behavior that usually occurs when part of the > code was compiled as serial --wi

Re: [QE-users] Dielectric tensor

How about a good ol’ plot of the energy bands? SB > On 10 Aug 2018, at 16:44, Chandler Bennett 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 >

Re: [QE-users] Dielectric tensor

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 wrote: > Most likely because they are exceedingly large. are you sure that your > system is an insulator? (both in Nature and in DFT!) — Stefa

Re: [QE-users] Dielectric tensor

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 wrote: > > I am attempting to run ph.x on a converged scf calculation (geometry taken > from a converged vc-relax r

[QE-users] Dielectric tensor

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. 1.211548055056 -0.0