[QE-users] Problem in running QE7.3

[Jayraj Anadani]

Hello, Wang
I think, May be you didn't mention Emin and Emax in projwfc input file.

Regards
Jayraj Anadani

On Sun, 12 May, 2024, 7:15 pm wangzongyi via users, <
users at lists.quantum-espresso.org> wrote:

> Dear all
>
> I am running a calculation example of Al which is given on QE's tutorian
> website https://pranabdas.github.io/espresso/hands-on/pdos
>
> I am trying to compute the projected density of states .
>
> Firstly, I sbatched the calculation in the following squeue.
>
> pw.x < al_vc_relax.in > al_vc_relax.out
>
> pw.x < al_scf.in > al_scf.out
>
> pw.x < al_nscf.in > al_nscf.out
>
> dos.x < al_dos.in > al_dos.out
>
> pw.x < al_bands.in > al_bands.out
>
> bands.x < al_bands_pp.in > al_bands_pp.out
>
> projwfc.x < al_projwfc.in > al_projwfc.out
>
> and I finally use the python shell to draw the projected density of
> states. However, the picture expressed is different from the picture given
> in the example.
>
>
> Then I cut down several steps, I submitted
>
> pw.x < al_scf.in > al_scf.out
>
> pw.x < al_nscf.in > al_nscf.out
>
> projwfc.x < al_projwfc.in > al_projwfc.out
>
> followed by the python shell. What is different? The picture output by the
> program become correct!
>
>
> This really puzzled me. I am wondering whether there is some calcalation
> steps which can be never put into a single file(the same dictory) or they
> will influence the correction of the each other? Could you please help me?
>
> Thank you very much!
>
>
> Zongyi Wang
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240512/ff5f0274/attachment.html>