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, < [email protected]> 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
